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Chemistry Dashboard Data: DSSTox SDF

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posted on 2023-02-28, 15:24 authored by EPA's Center for Computational Toxicology and Exposure

V3000 SDF File Format: SDF data from the Distributed Structure-Searchable Toxicity (DSSTox) Database. DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology. 

A distinguishing feature of this effort is the accurate mapping of bioassay and physicochemical property data associated with chemical substances to their corresponding chemical structures. 

The DSSTox Database provides chemical infrastructure for EPA's CompTox Chemicals Dashboard. There are V2000 or V3000 SDF File formats available. 

This zip file contains the V3000 entire chemical structure collection of over 850,000 chemicals from the DSSTox database contained in one large zipped SDF file. The file contains the structure, The DSSTox Structure Identifier (DTXCID), The DSSTOX Substance Identifier (DTXSID listed as PubChem External Data Source), the associated Dashboard URL, associated synonyms and Quality Control Level details.

For the V2000 SDF file all Markush representations have been removed and enhanced stereochemistry is no longer represented. In order to view an SDF file you will need to have access to the appropriate piece of software to open an SDF files. Examples include ChemAxon JChem, ACD/ChemFolder or ChemDraw. (UPDATED February 2023)

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