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Computational Toxicology Research Program

About DSSTox

Molecular structures are content-rich, unique chemical identifiers with intrinsic and widely understood meaning.


Publicly available toxicity databases exist in many locations and file formats, often are not downloadable in their entirety, and most do not contain chemical structures.

Image of chemical structures added to public toxicity data files of diverse formats

We collaborate with outside toxicity experts (i.e., DSSTox Sources) to acquire an existing toxicity database or chemical list, annotate the list with DSSTox Standard Chemical Fields, convert it to standardized Structure Data Format (SDF), and add documentation files prior to publishing on this site.

Image of standard format DSSTox files

Users can visit this website to freely access and download DSSTox structure data files in their entirety. The DSSTox Community is an integral part of this effort, providing ideas, feedback, error reports, and entering into collaborations to publish an expanded list of toxicity databases and structure data files on the DSSTox website.

Image of computer user
Once downloaded by users, DSSTox data files can be imported into any Structure Browser or Chemical Relational Database application for structural analog searching, or the data can be analyzed by any means and used to develop improved structure-activity relationship toxicity prediction models. Such models can be used to estimate the potential toxicity of environmental, industrial, or pharmaceutical chemicals for which toxicity data are unavailable.
Screenshot images of a chemical relational database listing uses of data files: import into user database applications, structural analog searching, and improved toxicity prediction models

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