Get Compound Details
pubchem_get_compound_detailsRead-onlyIdempotent
Retrieve PubChem compound details by CID: physicochemical properties, descriptions, synonyms, drug-likeness (Lipinski/Veber), and pharmacological classification (FDA, MeSH, ATC).
Instructions
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.
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cids | Yes | PubChem Compound IDs to fetch (1-100). Batched efficiently. Resolve from names/SMILES with pubchem_search_compounds. | |
| properties | No | Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity. | |
| includeDescription | No | Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions. | |
| maxDescriptions | No | Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; we dedup and cap to keep responses focused. Default: 3. | |
| includeSynonyms | No | Fetch all known names and synonyms (trade names, systematic names, registry numbers). One API call per CID — slower than the property batch for large CID lists. | |
| includeDrugLikeness | No | Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties. | |
| includeClassification | No | Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification. |
Output Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| compounds | Yes | Compound detail records. |