DSSTox Identifier to PubChem Identifier Mapping File Posted: 11/14/2016
The DSSTox to PubChem Identifiers mapping file is in TXT format and includes the PubChem SID, PubChem CID and DSSTox substance identifier (DTXSID).
DSSTox identifiers mapped to CAS Numbers and Names File Posted: 11/14/2016
The DSSTox Identifiers file is in Excel format and includes the CAS Number, DSSTox substance identifier (DTXSID) and the Preferred Name.
DSSTox MS Ready Mapping File Posted: 11/14/2016
The CompTox Chemistry Dashboard can be used by mass spectrometrists for the purpose of structure identification. A normal formula search would search the exact formula associated with any chemical, whether it include solvents of hydration, salts or multiple components. However, mass spectrometry detects ionized chemical structures and molecular formulae searches should be based on desalted, and desolvated structures with stereochemistry removed. We refer to these as “MS ready structures” and the MS-ready mappings are delivered as Excel Spreadsheets containing the Preferred Name, CAS-RN. DTXSID, Formula, Formula of the MS-ready structure and associated masses, SMILES and InChI Strings/Keys.
DSSTox SDF File Posted: 12/14/2016
This zip file contains the entire chemical structure collection of almost 760,000 chemicals from the DSSTox database contained in one large 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. 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 OCTOBER 11 2017
PHYSPROP Analysis File Posted: 12/14/2016
The data associated with the publication “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling” represents the curated data associated with the OPERA models used to predicted properties for the CompTox Chemistry Data. The data include the training and test data sets as well as the KNIME workflows used to perform the curation of the data. For a full understanding of the data and workflows we recommend accessing the publication also.
DSSTox Mapping File Posted: 12/14/2016
The DSSTOX mapping file contains mappings between the DSSTox substance identifier (DTXSID) and the associated InChI String and InChI Key. The file is made available as a Tab Separated Value (TSV) file with each entry represented as shown:
DTXSID7020001 InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14) FJTNLJLPLJDTRM-UHFFFAOYSA-N
DSSTox Predicted Property Data Posted: 12/14/2016
A number of property prediction models were developed using curated data as described in the publication “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling”. These property prediction models include logP, water solubility, bioconcentration factor and many others. The files include DTXSIDs, names and the predicted properties where possible. The models cannot predict properties for all chemicals contained in the database (for example, inorganics, organometallics and elements cannot be handled).
DSSTox Synonyms File Posted: 12/14/2016
The DSSTox synonyms file is in SDF format and includes the DSSTox substance identifier (DTXSID). The preferred name, the CAS Registry Number and the list of associated synonyms for over 720,000 chemicals. 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.
Tandem Mass Spectrometry Fragment Summary File Posted: 08/22/2017
A new “Tandem Mass Spectrometry Fragment Summary File” has been added to the downloads page for our mass spectrometry users. This file contains DTXSIDs, structural and neutral mass information from the CompTox Chemistry Dashboard mapped to precursor and MS/MS fragment summaries from mass spectral records submitted to European MassBank (MassBank.EU) and contained within the MASSBANKREF and MASSBANKEUSP lists. For more details download the ZIP file and examine the README file.