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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)
Data Types:
  • Collection
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)
Data Types:
  • Collection
Scripts detailing the generation of predicted spectra and queries for the database of predicted spectra of CompTox Chemicals Dashboard structures
Data Types:
  • Software/Code
Scripts detailing the generation of predicted spectra and queries for the database of predicted spectra of CompTox Chemicals Dashboard structures
Data Types:
  • Software/Code
ToxCast and Tox21 High-throughput Screening Assay Descriptions.
Data Types:
  • Collection
ToxCast and Tox21 High-throughput Screening Assay Descriptions.
Data Types:
  • Collection
ToxCast and Tox21 High-throughput Screening Assay Descriptions.
Data Types:
  • Collection
Data associated with publication on Is Skin penetration a determining factor in skin sensitization potential and potency? Refuting the notion of a LogKow threshold for skin sensitization. Publication DOI: https://doi.org/10.1002/jat.3354
Data Types:
  • Collection
Data associated with forthcoming publication on Endocrine Disruptor Uncertainty.
Data Types:
  • Collection
Baseline Literature Database data
Data Types:
  • Software/Code