Chemical Structure Lookup
chemistry.pubchem.structureRetrieve chemical structure representations (SMILES, InChI, InChIKey, molecular formula, molecular weight) for any compound by name or identifier.
Instructions
Look up a compound by name or identifier and get its chemical structure representations — SMILES (isomeric + canonical), InChI, InChIKey, molecular formula, and molecular weight. Convert between chemical identifier formats (PubChem / NCBI)
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| name | Yes | Compound name or identifier (e.g. "caffeine", "50-78-2") — returns SMILES, InChI, InChIKey, formula |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | No | Tool response payload. Shape varies per tool — consult the tool description and inputSchema. May be an object, array, string, or number depending on the upstream provider response. | |
| error | No | Present only when the call failed. Includes error code, message, request_id, and any provider-specific extras. |