pubchem_search_compounds
Search PubChem for chemical compounds. Five search modes:
- identifier: Resolve compound names, SMILES, or InChIKeys to CIDs (batch up to 25)
- formula: Find compounds by molecular formula (Hill notation, e.g. "C6H12O6")
- substructure: Find compounds containing a substructure (SMILES or CID)
- superstructure: Find compounds that are substructures of the query
- similarity: Find structurally similar compounds by 2D Tanimoto similarity
Optionally hydrate results with properties to avoid a follow-up details call.
pubchem_get_compound_details
Get detailed compound information by CID. Returns physicochemical properties (molecular weight, SMILES, InChIKey, XLogP, TPSA, etc.), optionally with a textual description (pharmacology, mechanism, therapeutic use), all known synonyms, drug-likeness assessment (Lipinski/Veber rules), and/or pharmacological classification (FDA classes, MeSH classes, ATC codes). Efficiently batches up to 100 CIDs.
pubchem_get_compound_image
Fetch a 2D structure diagram (PNG image) for a compound by CID.
pubchem_get_compound_xrefs
Get external database cross-references for a compound: PubMed citations, patent IDs, gene/protein associations, registry numbers, and taxonomy IDs. Results are capped per type with total counts reported.
pubchem_get_compound_safety
Get GHS (Globally Harmonized System) hazard classification and safety data for a compound. Returns signal word, pictograms, hazard statements (H-codes), and precautionary statements (P-codes). Data sourced from PubChem depositors — source attribution included.
pubchem_get_bioactivity
Get a compound's bioactivity profile: which assays tested it, activity outcomes (Active/Inactive/Inconclusive), target information (gene symbols, protein names), and quantitative values (IC50, EC50, Ki, etc.). Filter by outcome to focus on active results.