dsstox_20160701.zip (32.9 MB)
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Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

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posted on 12.08.2016, 22:38 authored by Antony WilliamsAntony Williams

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 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 a mapping file between the dashboard chemicals and the associated InChIStrings and InChIKeys. 

This file is the version produced by an export of the database on July 1st 2016


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