Distributed Structure-Searchable Toxicity (DSSTox) Database

EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database contains curated chemical substances mapped to data including chemical identifiers (i.e., chemical synonyms, systematic names, CAS Registry Numbers and others) and, where appropriate, chemical structure representations. The goal for DSSTox is to accurately represent chemical substances, their structures and identifiers, as well as relevant chemical lists which are important to the environmental research and regulatory community. DSSTox provides the chemical and chemistry underpinning for EPA’s computational toxicology and exposure online applications including the CompTox Chemicals Dashboard, EcoTox Knowledgbase, GenRa, and more. DSSTox data is publicly accessible through these online software applications, a public API and these downloadable excel/csv file. There are several excel files which can be downloaded from this page. Collectively, these excel files include a listing of the over 1.2 million chemicals in the EPA CompTox Chemicals Dashboard. The files list each chemical and provide the mapping of the chemical to CAS RN, INCHIKEY, IUPAC-Name, SMILES, Molecular Formulae, Average Mass, Monoisotopic Mass, QSAR-Ready SMILES, MS-Ready SMILES and Identifiers.

Dataset originally posted on 10/21/2021

Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=&dateBeginUpdated=&dateEndUpdated=&DEID=&personName=&personID=&role=Any&journalName=&journalID=&publisherName=&publisherID=&sortBy=pubDate&count=25