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Chemistry Dashboard Data: DSSTox v2000

Version 7 2023-02-28, 15:24
Version 6 2023-01-31, 21:07
Version 5 2023-01-31, 21:05
Version 4 2023-01-31, 21:02
Version 3 2023-01-31, 21:02
Version 2 2023-01-31, 20:59
Version 1 2023-01-31, 20:58
dataset
posted on 2023-01-31, 21:05 authored by EPA's Center for Computational Toxicology and Exposure

  

•V2000 SDF File Format: This zip file contains the entire chemical structure collection of over 850,000 chemicals from the DSSTox database contained in one large zipped v2000 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. This file differs from the V3000 SDF file available at ftp://newftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/2019/April/DSSToxSDF.zip in that 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 MAY 2019)


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

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