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National Center for Computational Toxicology (NCCT)

Structure Data (SDF) Files

An alphabetical listing of DSSTox Structure Data Files currently offered for download in SDF Format is provided below. Each of the NAMEID titles listed is linked to its main informational DSSTox SDF Download Page. Files are listed with version number, total # records, date stamp, expanded title and short description.

See External SDF Data Files below for a listing of SDF download pages hosted on this website that do not adhere to strict DSSTox formatting, content or review. See Other Public Databases for additional links to public structure data files offered for download on other websites.

See also Additional Information & Resources following this table.

version
#records
date
Expanded DSSTox SDF File Title & Description
ARYEXP v2a
958
06Mar2009
European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments Structure-Index Locator File: Index of chemical exposure-related experiments in ArrayExpress Repository with links to Experimental Accession numbers associated with each substance (data extracted 20Jan2009). Auxiliary data file (ARYEXP_Aux) indexed by chemical-experiment pair, includes 44 additional data fields.
CPDBAS v5d
1547
20Nov2008
Carcinogenic Potency Database Summary Tables - All Species Database & Structure-Index Locator File: Tumor target site incidence, TD50 potencies, summary activity calls for rat, mouse, hamster, dog, and/or non-human primate; data reviewed and compiled from literature and NTP studies.
DBPCAN v4b
209
15Feb2008
EPA Water Disinfection By-Products with Carcinogenicity Estimates Database: Carcinogenicity estimates (high, moderate, low concern) by EPA experts using a mechanism-based analog SAR approach on a set of 209 water disinfection by-products, mostly small halogenated organics.
EPAFHM v4b
617
15Feb2008
EPA Fathead Minnow Acute Toxicity Database: Acute toxicities of 617 chemicals tested in common assay, with mode-of-action assessments and confirmatory measures.
FDAMDD
v3b
1216
15Feb2008
FDA Center for Drug Evaluation & Research - Maximum (Recommended) Daily Dose Database: Maximum (recommended) daily dose (MRDD) values for 1216 pharmaceuticals in mg/kg-body weight (bw)/day, converted to mmol and normalized to dataset; MRDD values extracted from public literature sources.
GEOGSE v2a
1179
09Mar2009
National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiments Structure-Index Locator File: Index of chemical exposure-related experiments of GEO Series Repository with links to Series Accession numbers associated with each substance (data extracted 02Feb2009). Auxiliary data file (GEOGSE_Aux) indexed by chemical-experiment pair, includes 4 additional data fields.
HPVCSI v2c
3548
15Feb2008
EPA High Production Volume Challenge Program Structure-Index File: Compiled structures for three chemical lists provided on EPA HPV Challenge Program website; each record includes reference index to dated list.
HPVISD v1b
1006
15Feb2008
EPA High Production Volume Information System (HPV-IS) Data Structure-Index Locator File: Compiled structures for the chemical inventory of the on-line EPA HPV-IS with chemical-specific URLs linking to HPV-IS data pages containing chemical properties, fate properties and toxicity data.
IRISTR v1b
544
15Feb2008
EPA Integrated Risk Information System (IRIS) Toxicity Review Database & Structure-Index Locator File: Compiled structures for EPA IRIS website with chemical-specific URLs linking to risk assessment summary data pages for 544 chemical substances.
KIERBL v1a
278
17Feb2009
EPA Estrogen Receptor Ki Binding Study (Laws et al.) Database File: Includes experimental Estrogen Receptor (ER) binding IC50 and Ki results for 50 chemicals (17 binders) included in the Main Citation (Laws et al., 2006) and previously unpublished results for 228 structurally diverse environmental chemicals for which no ER binding was observed in initial screening studies.
NCTRER v4b
232
15Feb2008
FDA National Center for Toxicological Research (NCTR) - Estrogen Receptor Binding Database: Estrogen receptor relative binding affinities tested in a common in vitro assay for 232 chemicals, listed with chemical class-based structure-activity features.
NTPBSI v4c
2330
04Aug2009
National Toxicology Program (NTP) On-line Chemical Bioassay Database Structure-Index Locator File: Compiled structures for the NTP On-line Database with chemical-specific URLs linking to NTP study summary pages; file includes fields for each of 4 main bioassay study areas with indicator values specifying presence or absence of study data for the chemical substance record.
NTPHTS v2c
1408
11Mar2009
National Toxicology Program (NTP) High-Throughput Screening Project Structure-Index File: Compiled structures for set of 1408 NTP chemical substances provided to the NIH Chemical Genomics Center (NCGC) for HTS bioassay testing and to PubChem; NCGC HTS bioassay data are deposited into PubChem by the NCGC Source and can be retrieved with these PubChem SID list provided as .txt file.
TOX21S v2a
8193
22Mar2012
Tox21 Chemical Inventory for High-Throughput Screening Structure-Index File:Structure-index file containing the full library listing of 8193 unique compounds being tested in the Tox21 high-throughput screening program, with compound set contributions from three of the main Tox21 partners (U.S. EPA, National Toxicology Program, and NIH's Chemical Genomics Center).
TOXCST v4a
1892
20Mar2012
Research Chemical Inventory for EPA's ToxCast TM Program Structure-Index File:Structure-index file containing the full library listing of 1892 unique compounds in all phases of EPA's ToxCast high-throughput screening program, including coverage of the original Phase I (v1_309) set, an updated Phase I set (v2_293), 767 new unique compounds added in Phase II and 800 newly added for the "e1k" endocrine assay screening program.

version
#records
date

External (non-DSSTox) SDF Data File Title & Description
ISSCAN v3a
1153
19Sep2008
ISSCAN: Istituto Superiore di Sanita, "CHEMICAL CARCINOGENS: STRUCTURES AND EXPERIMENTAL DATA" : Summary carcinogenic activity calls for Rat and Mouse, Male and Female; data reviewed and compiled from the CPDB and NTP studies for use in Structure-Activity Modeling. Data with available NTP studies are assigned an NTP evidence category (clear, some, equivocal, none).


Additional Information & Resources:

See Recent Additions for a listing of the most recently published DSSTox SD Files and new additions to this web site.

See Work in Progress for further information on DSSTox Structure-Data Files currently under development. Upon publication, new DSSTox databases will be added to the listing below.

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