SDF file containing EPA Comptox Chemistry Dashboard Structures and Mappings to PubChem

The foundation of chemical safety testing relies on chemistry information such as high-quality chemical structures and physical chemical properties. This information is used by scientists to predict the potential health risks of chemicals.

The iCSS CompTox Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

 Within the dashboard, users can access chemical structures, experimental and predicted physicochemical and toxicity data, and additional links to relevant websites and applications. It maps curated physicochemical property data associated with chemical substances to their corresponding chemical structures.

This data are compiled from sources including the EPA’s computational toxicology research databases, and public domain databases such as the National Center for Biotechnology Information’s PubChem database. 

This dataset is an SDF file containing all of the chemical structures in the dashboard and mappings between the DTXSIDs and the associated PubChem IDs

This file is the version produced by an export of the database on July 25th 2016