20 22 0 0 0 0 0 0 0 0 1 V2000 5.3203 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -4.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9628 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2957 -3.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 20 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 22308 > 2308 > 22308 > 1_NCTRER_v4b > C15H10O5 > 270.2369 > defined organic > parent > tested chemical > genistein > 446-72-0 > single chemical compound > blank > 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one > O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O > O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O > InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H > TZBJGXHYKVUXJN-UHFFFAOYAH > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Isoflavones > 0.436 > -0.36 > 66 > active > active medium > 0.019 > Isoflavones are relatively weak binders, RBA optimized when OH groups in 7,4' positions approx correspond to 4,4' OH positions in DES, a more frequent coincidence than in flavones and flavanones. > 1 > 1 > 1 > 0 > 1 > 0 > 2.84 > blank $$$$ 18 20 0 0 1 0 0 0 0 0 1 V2000 7.9737 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -3.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9615 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 -1.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 M END > 22309 > 2309 > 22309 > 2_NCTRER_v4b > C15H14O3 > 242.2699 > defined organic > parent > tested chemical > equol > 531-95-3 > single chemical compound > stereochem > (3S)-3-(4-hydroxyphenyl)chroman-7-ol > Oc1ccc(cc1)[C@@H]2Cc3ccc(O)cc3OC2 > Oc1ccc(cc1)[C@@H]2Cc3ccc(O)cc3OC2 > InChI=1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 > ADFCQWZHKCXPAJ-GFCCVEGCBP > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Isoflavones > 0.151 > -0.82 > 61 > active > active medium > 0.019 > Isoflavones are relatively weak binders, RBA optimized when OH groups in 7,4' positions approx correspond to 4,4' OH positions in DES, a more frequent coincidence than in flavones and flavanones. > 1 > 1 > 1 > 0 > 1 > 0 > 3.67 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 5.3205 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9632 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -3.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2961 -1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 22310 > 2310 > 22310 > 3_NCTRER_v4b > C15H10O4 > 254.2375 > defined organic > parent > tested chemical > daidzein > 486-66-8 > single chemical compound > 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one > O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2 > O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2 > InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H > ZQSIJRDFPHDXIC-UHFFFAOYAG > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Isoflavones > 0.022 > -1.65 > 52 > active > active medium > 0.019 > Isoflavones are relatively weak binders, RBA optimized when OH groups in 7,4' positions approx correspond to 4,4' OH positions in DES, a more frequent coincidence than in flavones and flavanones. > 1 > 1 > 1 > 0 > 1 > 0 > 2.55 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.9863 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6442 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6437 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6442 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 -3.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9726 -1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -2.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > 22311 > 2311 > 22311 > 4_NCTRER_v4b > C16H12O4 > 268.2684 > defined organic > parent > tested chemical > formononetin > 485-72-3 > single chemical compound > 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one > O=C1C(C3=CC=C(OC)C=C3)=COC2=C1C=CC(O)=C2 > O=C1C(C3=CC=C(OC)C=C3)=COC2=C1C=CC(O)=C2 > InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 > HKQYGTCOTHHOMP-UHFFFAOYAJ > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Isoflavones > 0.00104 > -2.98 > 37 > active > active weak > 0.019 > Isoflavones are relatively weak binders, RBA optimized when OH groups in 7,4' positions approx correspond to 4,4' OH positions in DES, a more frequent coincidence than in flavones and flavanones. > 1 > 1 > 1 > 0 > 1 > 0 > 3.11 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 9.3099 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 22312 > 2312 > 22312 > 5_NCTRER_v4b > C14H22O > 206.3238 > defined organic > parent > tested chemical > 4-n-octylphenol > 1806-26-4 > single chemical compound > 4-octylphenol > OC1=CC=C(CCCCCCCC)C=C1 > OC1=CC=C(CCCCCCCC)C=C1 > InChI=1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 > NTDQQZYCCIDJRK-UHFFFAOYAM > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phenols Alkyl > 0.0049 > -2.31 > 44 > active > active weak > 0.00088 > Alkyl phenols are very weak binders, log RBA correlates with log P for para substituted phenols; RBA increases with chain length to maximum value of 0.031 in 4-nonylphenol. > 1 > 1 > 1 > 0 > 0 > 0 > 5.5 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 6.9097 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -0.6611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 M END > 22313 > 2313 > 22313 > 6_NCTRER_v4b > C14H8Cl4 > 318.0253 > defined organic > parent > tested chemical > o,p'-DDE > 3424-82-6 > single chemical compound > 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene > C1(C=CC=CC=1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl > C1(C=CC=CC=1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl > InChI=1/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H > ZDYJWDIWLRZXDB-UHFFFAOYAB > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Diphenylmethanes DDTs > 0 > -5000 > 5 > inconclusive > slight binder > 0.0087 > DDTs are strongest binders in class, 4-OH or o,p'-Cl critical; highest RBA with dichloroethenyl substitution at bridge atom adding rigidity, mimicking 7a substitution on E2 and enhancing H-bonding. > 1 > 1 > 0 > 0 > 0 > 1 > 6 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 7.9814 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2900 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3023 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 22314 > 607 > 20607 > 7_NCTRER_v4b > C24H38O4 > 390.5561 > defined organic > parent > tested chemical > bis(2-ethylhexyl)phthalate > 117-81-7 > single chemical compound > bis(2-ethylhexyl) phthalate > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 > BJQHLKABXJIVAM-UHFFFAOYAB > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -5000 > 5 > inconclusive > slight binder > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 8.39 $$$$ 23 24 0 0 1 0 0 0 0 0 1 V2000 3.4409 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -2.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5079 -3.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 1 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 6 0 0 0 M END > 22315 > 2315 > 22315 > 8_NCTRER_v4b > C18H26O5 > 322.396 > defined organic > parent > tested chemical > alpha zearalanol > 26538-44-3 > single chemical compound > stereochem > (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one > Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12 > Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12 > InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 > DWTTZBARDOXEAM-GXTWGEPZBO > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Mycoestrogens > 30.2 > 1.48 > 87 > active > active strong > 0.019 > Mycoestrogens are most active phytoestrogens; for same framework with 7-OH, RBAs are 100-fold higher for a isomers (do-o approx 11A) , as in E2 and DES, than for b isomers (do-o approx 10A). > 1 > 1 > 1 > 0 > 0 > 0 > 5.37 > same 2D structure beta form [42422-68-4] $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 4.6008 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -3.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 -1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0617 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0617 -5.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3621 -5.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3621 -3.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 22316 > 1218 > 21218 > 9_NCTRER_v4b > C15H10O7 > 302.2357 > defined organic > parent > tested chemical > quercetin > 117-39-5 > single chemical compound > 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one > O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O > O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O > InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H > REFJWTPEDVJJIY-UHFFFAOYAW > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > 1.48 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 5.7607 -3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -3.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -3.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3609 -3.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 -5.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3609 -5.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 M END > 22317 > 2317 > 22317 > 10_NCTRER_v4b > C15H10O6 > 286.2404 > defined organic > parent > tested chemical > fisetin > 528-48-3 > single chemical compound > 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one > C1(=C(C(=O)C2=C(O1)C=C(C=C2)O)O)C3=CC(O)=C(C=C3)O > C1(=C(C(=O)C2=C(O1)C=C(C=C2)O)O)C3=CC(O)=C(C=C3)O > InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H > XHEFDIBZLJXQHF-UHFFFAOYAQ > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0.00446 > -2.35 > 44 > active > active weak > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > 1.18 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 4.6485 -3.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 22318 > 2318 > 22318 > 11_NCTRER_v4b > C15H12O2 > 224.2546 > defined organic > parent > tested chemical > flavanone > 487-26-3 > single chemical compound > 2-phenyl-2,3-dihydro-4H-chromen-4-one > O1C2=C(C=CC=C2)C(CC1C3C=CC=CC=3)=O > O1C2=C(C=CC=C2)C(CC1C3C=CC=CC=3)=O > InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 > ZONYXWQDUYMKFB-UHFFFAOYAD > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavanones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavanones are weak binders, RBA optimized when OH groups in 6,4' positions approx correspond to 4,4' OH positions in DES; less rigid flat structure than flavones leads to slightly lowered RBAs. > 1 > 1 > 0 > 0 > 0 > 0 > 3.28 $$$$ 22 24 0 0 1 0 0 0 0 0 1 V2000 3.4478 -5.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -5.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -3.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -5.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -5.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -5.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -7.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1941 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1941 -3.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -7.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -1.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 6 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 15 2 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 21 22 1 0 0 0 0 M END > 22319 > 2319 > 22319 > 12_NCTRER_v4b > C16H14O6 > 302.283 > defined organic > parent > tested chemical > hesperetin > 520-33-2 > single chemical compound > stereochem > (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one > O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2 > O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2 > InChI=1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 > AIONOLUJZLIMTK-AWEZNQCLBH > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavanones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavanones are weak binders, RBA optimized when OH groups in 6,4' positions approx correspond to 4,4' OH positions in DES; less rigid flat structure than flavones leads to slightly lowered RBAs. > 1 > 1 > 1 > 0 > 1 > 0 > 2.44 > structure modified v4b $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 3.9945 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -5.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 -5.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 22320 > 2320 > 22320 > 13_NCTRER_v4b > C20H16 > 256.341 > defined organic > parent > tested chemical > triphenylethylene > 58-72-0 > single chemical compound > 1,1',1''-ethene-1,1,2-triyltribenzene > C(=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > C(=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 > InChI=1/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H > MKYQPGPNVYRMHI-UHFFFAOYAN > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > DES Triphenylethylenes > 0.00165 > -2.78 > 39 > active > active weak > 2.14 > Triphenylethylenes act as antiestrogens; the more structurally similar to DES the greater the RBA, with 4-OH-tamoxofen having the greatest RBA, half of DES and greater than E2. > 1 > 1 > 0 > 0 > 0 > 1 > 5.49 > no phenolic ring $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 5.7456 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2113 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3628 -2.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5142 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3628 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 22321 > 869 > 20869 > 14_NCTRER_v4b > C17H22N2 > 254.37 > defined organic > parent > tested chemical > 4,4'-methylenebis(N,N-dimethylaniline) > 101-61-1 > single chemical compound > Michler's Base > 4,4'-methylenebis(N,N-dimethylaniline) > CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1 > CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1 > InChI=1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 > JNRLEMMIVRBKJE-UHFFFAOYAR > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > Analogy to bisphenol F, substitution of amines for OH groups eliminates binding. > 1 > 1 > 0 > 0 > 0 > 0 > 4.37 $$$$ 21 23 0 0 1 0 0 0 0 0 1 V2000 3.4509 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -3.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -5.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -5.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -5.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -7.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2129 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -1.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 14 1 6 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 22322 > 2322 > 22322 > 15_NCTRER_v4b > C15H14O6 > 290.272 > defined organic > parent > tested chemical > catechin > 154-23-4 > single chemical compound > (-) isomer [490-46-0], stereochem > (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol > O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2 > O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2 > InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 > PFTAWBLQPZVEMU-DZGCQCFKBX > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavanones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavanones are weak binders, RBA optimized when OH groups in 6,4' positions approx correspond to 4,4' OH positions in DES; less rigid flat structure than flavones leads to slightly lowered RBAs. > 1 > 1 > 1 > 0 > 1 > 0 > 1.18 > tested +-racemic mixture, (-) isomer [490-46-0] $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.9959 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -3.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 22323 > 2048 > 22048 > 16_NCTRER_v4b > C15H10O2 > 222.2387 > defined organic > parent > tested chemical > flavone > 525-82-6 > single chemical compound > 2-phenyl-4H-chromen-4-one > C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2 > C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2 > InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H > VHBFFQKBGNRLFZ-UHFFFAOYAG > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 0 > 0 > 0 > 0 > 3.51 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 4.6084 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -2.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5048 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5048 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6649 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8090 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6649 -3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9691 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8090 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9691 -3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1131 -4.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 31 2 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 22324 > 2324 > 22324 > 17_NCTRER_v4b > C21H20O10 > 432.383 > defined organic > parent > tested chemical > genistin > 529-59-9 > single chemical compound > stereochem > 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside > O[C@H]1[C@H](OC3=CC2=C(C(O)=C3)C(C(C4=CC=C(O)C=C4)=CO2)=O)O[C@H](CO)[C@@H](O)[C@@H]1O > O[C@H]1[C@H](OC3=CC2=C(C(O)=C3)C(C(C4=CC=C(O)C=C4)=CO2)=O)O[C@H](CO)[C@@H](O)[C@@H]1O > InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 > ZCOLJUOHXJRHDI-CMWLGVBABE > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Isoflavones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Isoflavones are relatively weak binders, RBA optimized when OH groups in 7,4' positions approx correspond to 4,4' OH positions in DES, a more frequent coincidence than in flavones and flavanones. > 1 > 1 > 1 > 0 > 1 > 0 > 0.83 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 4.6068 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 22325 > 2325 > 22325 > 18_NCTRER_v4b > C14H11Cl3O2 > 317.5949 > defined organic > parent > tested chemical > HPTE > 2971-36-0 > single chemical compound > 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl > InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H > IUGDILGOLSSKNE-UHFFFAOYAH > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Diphenylmethanes DDTs > 0.2512 > -0.6 > 63 > active > active medium > 0.0087 > DDTs are strongest binders in class, 4-OH or o,p'-Cl critical; highest RBA with dichloroethenyl substitution at bridge atom adding rigidity, mimicking 7a substitution on E2 and enhancing H-bonding. > 1 > 1 > 1 > 0 > 1 > 0 > 4.55 $$$$ 43 47 0 0 1 0 0 0 0 0 1 V2000 4.6024 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -9.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -9.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -11.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 -11.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -9.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -7.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -7.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -5.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 -1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2048 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -5.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -7.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -7.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -5.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -13.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -13.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -11.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -11.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -15.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 1 0 0 0 33 34 1 6 0 0 0 36 37 2 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > 22326 > 2326 > 22326 > 19_NCTRER_v4b > C27H30O16 > 610.5244 > defined organic > parent > tested chemical > rutin > 153-18-4 > single chemical compound > stereochem > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside > OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O > OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O > InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 > IKGXIBQEEMLURG-NVPNHPEKBW > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0.00008 > -4.09 > 24 > active > active weak > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > -1.11 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 1.9926 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6378 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 -4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9628 -3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 22327 > 2327 > 22327 > 20_NCTRER_v4b > C15H10O3 > 238.2381 > defined organic > parent > tested chemical > 6-hydroxyflavone > 6665-83-4 > single chemical compound > 6-hydroxy-2-phenyl-4H-chromen-4-one > O=C(C2=CC(O)=CC=C2O3)C=C3C1=CC=CC=C1 > O=C(C2=CC(O)=CC=C2O3)C=C3C1=CC=CC=C1 > InChI=1/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H > GPZYYYGYCRFPBU-UHFFFAOYAV > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0.00038 > -3.41 > 32 > active > active weak > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > 3.03 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 1.9961 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 -4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -3.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 -5.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 22328 > 2328 > 22328 > 21_NCTRER_v4b > C15H10O3 > 238.2381 > defined organic > parent > tested chemical > 7-hydroxyflavone > 6665-86-7 > single chemical compound > 7-hydroxy-2-phenyl-4H-chromen-4-one > O=C(C2=CC=C(O)C=C2O3)C=C3C1=CC=CC=C1 > O=C(C2=CC=C(O)C=C2O3)C=C3C1=CC=CC=C1 > InChI=1/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H > MQGPSCMMNJKMHQ-UHFFFAOYAF > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > 3.03 $$$$ 24 27 0 0 1 0 0 0 0 0 1 V2000 6.8865 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -4.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -4.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -4.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 -4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 1 20 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 8 22 1 6 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 M END > 22329 > 2329 > 22329 > 22_NCTRER_v4b > C19H28O2 > 288.4244 > defined organic > parent > tested chemical > alpha epitestosterone > 481-30-1 > single chemical compound > stereochem > (17alpha)-17-hydroxyandrost-4-en-3-one > C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@H](O)CC[C@@H]12 > C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@H](O)CC[C@@H]12 > InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 > MUMGGOZAMZWBJJ-KZYORJDKBD > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Steroids Without aromatic A ring > 0 > -10000 > 0 > inactive > inactive > 1.24 > Steroids lacking phenolic A ring have significant reduction in RBA relative to E2; weak activity only when framework and H-bond centers most similar to E2. > 1 > 0 > 0 > 1 > 0 > 1 > 3.27 > same 2D structure beta form [58-22-0] $$$$ 18 21 0 0 0 0 0 0 0 0 1 V2000 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 11 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 M END > 22330 > 40 > 20040 > 23_NCTRER_v4b > C12H8Cl6 > 364.9099 > defined organic > parent > tested chemical > aldrin > 309-00-2 > single chemical compound > stereochem > 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene > ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 > ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 > InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 > QBYJBZPUGVGKQQ-UHFFFAOYAT > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 0 > 0 > 0 > 0 > 0 > 6.75 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.3070 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -4.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 22331 > 2331 > 22331 > 24_NCTRER_v4b > C10H14O > 150.2176 > defined organic > parent > tested chemical > 2-sec-butylphenol > 89-72-5 > single chemical compound > 2-sec-butylphenol > C1(=C(O)C=CC=C1)C(CC)C > C1(=C(O)C=CC=C1)C(CC)C > InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 > NGFPWHGISWUQOI-UHFFFAOYAN > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phenols Alkyl > 0.00028 > -3.54 > 30 > active > active weak > 0.00088 > Alkyl phenols are very weak binders, log RBA correlates with log P for para substituted phenols; RBA increases with chain length to maximum value of 0.031 in 4-nonylphenol. > 1 > 1 > 1 > 0 > 0 > 0 > 3.46 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.3036 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -2.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -4.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 22332 > 2332 > 22332 > 25_NCTRER_v4b > C10H14O > 150.2176 > defined organic > parent > tested chemical > 4-sec-butylphenol > 99-71-8 > single chemical compound > 4-sec-butylphenol > C1(=CC=C(C=C1)O)C(CC)C > C1(=CC=C(C=C1)O)C(CC)C > InChI=1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 > ZUTYZAFDFLLILI-UHFFFAOYAU > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phenols Alkyl > 0.00042 > -3.37 > 32 > active > active weak > 0.00088 > Alkyl phenols are very weak binders, log RBA correlates with log P for para substituted phenols; RBA increases with chain length to maximum value of 0.031 in 4-nonylphenol. > 1 > 1 > 1 > 0 > 0 > 0 > 3.46 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1572 -2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -4.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 M END > 22333 > 2333 > 22333 > 26_NCTRER_v4b > C10H14 > 134.2182 > defined organic > parent > tested chemical > sec-butylbenzene > 135-98-8 > single chemical compound > sec-butylbenzene > C1(C(CC)C)=CC=CC=C1 > C1(C(CC)C)=CC=CC=C1 > InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 > ZJMWRROPUADPEA-UHFFFAOYAQ > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 3.94 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.6518 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -6.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 22334 > 1780 > 21780 > 27_NCTRER_v4b > C12H14O4 > 222.2372 > defined organic > parent > tested chemical > diethyl phthalate > 84-66-2 > single chemical compound > diethyl phthalate > CCOC(=O)C1=CC=CC=C1C(=O)OCC > CCOC(=O)C1=CC=CC=C1C(=O)OCC > InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 > FLKPEMZONWLCSK-UHFFFAOYAV > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 2.65 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.4361 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > 22335 > 827 > 20827 > 28_NCTRER_v4b > C16H15Cl3O2 > 345.6481 > defined organic > parent > tested chemical > p,p'-methoxychlor > 72-43-5 > single chemical compound > 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene] > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 > IAKOZHOLGAGEJT-UHFFFAOYAO > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Diphenylmethanes DDTs > 0 > -10000 > 0 > inactive > inactive > 0.0087 > DDTs are strongest binders in class, 4-OH or o,p'-Cl critical; highest RBA with dichloroethenyl substitution at bridge atom adding rigidity, mimicking 7a substitution on E2 and enhancing H-bonding. > 1 > 1 > 0 > 0 > 0 > 0 > 5.67 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 1.2603 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -2.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -3.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 -3.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -4.2249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -0.1585 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -1.2603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -2.2749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -4.5499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -4.0584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 22336 > 267 > 20267 > 29_NCTRER_v4b > C10H6Cl8 > 409.7786 > defined organic > parent > tested chemical > chlordane > 57-74-9 > single chemical compound > mixture of alpha- [5103-71-9] and beta-chlordane [5103-74-2], structure shown alpha-, stereochem > 1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene > ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12 > ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12 > InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 > BIWJNBZANLAXMG-UHFFFAOYAF > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 0 > 0 > 0 > 0 > 0 > 6.26 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 3.4580 -3.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -3.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 -3.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0605 -3.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0605 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 22337 > 1388 > 21388 > 30_NCTRER_v4b > C8H5Cl3O3 > 255.4825 > defined organic > parent > tested chemical > 2,4,5-T > 93-76-5 > single chemical compound > (2,4,5-trichlorophenoxy)acetic acid > ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O > ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O > InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H > SMYMJHWAQXWPDB-XWKXFZRBCJ > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 3.26 $$$$ 22 26 0 0 0 0 0 0 0 0 1 V2000 2.0888 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -3.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -4.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -4.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -4.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -2.7488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 -4.2116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -1.6738 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -3.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -2.7488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -3.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.0070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -4.8852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3341 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -5.9398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -1.4764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 22338 > 895 > 20895 > 31_NCTRER_v4b > C10Cl12 > 545.543 > defined organic > parent > tested chemical > mirex > 2385-85-5 > single chemical compound > stereochem > 1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene > ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl > ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl > InChI=1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 > GVYLCNUFSHDAAW-UHFFFAOYAV > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > Analog to active kepone; replacement of carbonyl group with two chlorines eliminates binding. > 1 > 0 > 0 > 0 > 0 > 0 > 7.01 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 3.2392 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -4.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -4.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -4.8358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -1.3141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -0.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -5.3026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -2.5476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -5.7637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 7 1 0 0 0 0 2 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 M END > 22339 > 679 > 20679 > 32_NCTRER_v4b > C10H5Cl7 > 373.3177 > defined organic > parent > tested chemical > heptachlor > 76-44-8 > single chemical compound > stereochem > 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene > ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl > ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl > InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H > FRCCEHPWNOQAEU-UHFFFAOYAM > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 0 > 0 > 0 > 0 > 0 > 5.86 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 3.4589 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -0.6611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 M END > 22340 > 372 > 20372 > 33_NCTRER_v4b > C14H10Cl4 > 320.0412 > defined organic > parent > tested chemical > o,p'-DDD > 53-19-0 > single chemical compound > 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene > ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl > ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl > InChI=1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H > JWBOIMRXGHLCPP-UHFFFAOYAD > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Diphenylmethanes DDTs > 0 > -5000 > 5 > inconclusive > slight binder > 0.0087 > DDTs are strongest binders in class, 4-OH or o,p'-Cl critical; highest RBA with dichloroethenyl substitution at bridge atom adding rigidity, mimicking 7a substitution on E2 and enhancing H-bonding. > 1 > 1 > 0 > 0 > 0 > 1 > 5.87 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.6522 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -4.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -5.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -3.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -5.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 22341 > 2341 > 22341 > 34_NCTRER_v4b > C10H19N5O > 225.2908 > defined organic > parent > tested chemical > prometon > 1610-18-0 > single chemical compound > N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine > C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C > C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C > InChI=1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H > ISEUFVQQFVOBCY-WYCIUFAECT > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 3.57 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9952 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -3.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -2.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -4.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -2.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 22342 > 1268 > 21268 > 35_NCTRER_v4b > C7H12ClN5 > 201.6567 > defined organic > parent > tested chemical > simazine > 122-34-9 > single chemical compound > 6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NCC)NCC > ClC1=NC(=NC(=N1)NCC)NCC > InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H > ODCWYMIRDDJXKW-XMBMESGPCW > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Misc > 0 > -10000 > 0 > inactive > inactive > No key features for ER binding. > 1 > 1 > 0 > 0 > 0 > 0 > 2.4 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 5.9849 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -1.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -4.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -5.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -5.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 -1.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3066 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9749 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3066 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 22343 > 2343 > 22343 > 36_NCTRER_v4b > C16H12O4 > 268.2684 > defined organic > parent > tested chemical > 6-hydroxy-2'-methoxy flavone > NOCAS > single chemical compound > 6-hydroxy-2-(2-methoxyphenyl)-4H-chromen-4-one > C1(=CC(=O)C2C(O1)=CC=C(O)C=2)C3=C(OC)C=CC=C3 > C1(=CC(=O)C2C(O1)=CC=C(O)C=2)C3=C(OC)C=CC=C3 > InChI=1/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3 > OOGPSPVFDWHSGX-UHFFFAOYAG > Receptor Binding > Estrogen Receptor Relative Binding Affinity > rat > Phytoestrogens Flavones > 0 > -10000 > 0 > inactive > inactive > 0.019 > Flavones are weak binders, RBA optimized when OH groups in 6,4' positions approximately correspond to 4,4' OH positions in DES as in 3,6,4'-trihydroxyflavone. > 1 > 1 > 1 > 0 > 1 > 0 > 3.11 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 3.9922 -3.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 -2.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 22344 > 2344 > 22344 > 37_NCTRER_v4b > C15H12O3 > 240.258 > defined organic > parent > tested chemical > 3'-hydroxy flavanone > NOCAS > single chemical compound > 2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one > O1C(CC(=O)C2C1=CC=CC=2)C3C=C(O)C=CC=3 > O1C(CC(=O)C2C1=CC=CC=2)C3C=C(O)C=CC=3 > InChI=1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 > JVSPTYZZNUXJHN-UHFFFAOYAU > Receptor Binding >