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PubChem
Data by National Center for Biotechnology Information (NCBI)
Resolve drug and chemical names, CAS numbers, SMILES and InChIKeys to PubChem CIDs, and read computed properties, cross-database IDs, bioassay activity, GHS safety, toxicity and pharmacology annotations.
life-sciences, chemistry, drugs, compounds, pubchem, toxicology
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Tools (5)
- getCompoundSynonymsGet the names (INN, brand, trade, code names) of a PubChem compound and the registry IDs found among its synonyms: CAS numbers, ChEMBL IDs, DrugBank IDs, FDA UNIIs, ChEBI IDs and ATC codes. Use these IDs to chain into ChEMBL, Open Targets, DrugBank or RxNorm (by name).Free
- getCompoundPropertiesGet computed physicochemical properties and structure identifiers (SMILES, InChI, InChIKey) for up to 20 PubChem CIDs. Covers Lipinski/drug-likeness inputs: molecular weight, XLogP, TPSA, H-bond donors/acceptors, rotatable bonds.Free
- getCompoundAnnotationsRead one annotation section of a PubChem compound record (PUG-View), flattened to text per subsection with source names: ghsSafety (GHS pictograms, signal word, hazard statements), toxicity (LD50, carcinogenicity, interactions), pharmacology (mechanism of action, MeSH/FDA pharmacological classes, ATC, ADME, half-life), drugInfo (indications, approvals, drug classes, warnings, max phase). Sections are absent for compounds without such data. Long sections are capped per subsection.Free
- getBioassaySummarySummarise PubChem BioAssay results for a compound CID: assay counts by outcome, the protein targets it is most often active against (NCBI Gene IDs and protein accessions, mappable with UniProt), and the most potent active assays with AIDs and PubMed IDs. Returns empty counts when the compound was never tested.Free
- findCompoundResolve a chemical or drug identifier to PubChem compound IDs (CIDs). Names include brand names (Lipitor), INN/generic names, synonyms, CAS registry numbers and code names. Brand names often resolve to a salt form (e.g. a mesylate); parentCids then gives the active parent compound, which is the one to use for bioassays and ChEMBL/target lookups. Use the CIDs with getCompoundProperties, getCompoundSynonyms (ChEMBL/DrugBank/UNII/CAS IDs), getBioassaySummary or getCompoundAnnotations.Free