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Chemical Metadata from the CompTox Chemicals Dashboard Linked to Predicted Spectra

posted on 2019-02-01, 15:02 authored by EPA's National Center for Computational Toxicology
Chemical metadata from the CompTox Chemicals Dashboard are linked through the unique DSSTox chemical identifier (DTXCID) enabling integration to predicted mass spectral data. Chemical metadata includes CASRN, molecular formula, SMILES, presence in lists, and data source occurrences.