chemistry.pubchem.structure
Retrieve chemical structure data for compounds by name or identifier, providing SMILES, InChI, InChIKey, molecular formula, and weight. Convert between chemical identifier formats using PubChem/NCBI data.
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
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| name | Yes | Compound name or identifier (e.g. "caffeine", "50-78-2") — returns SMILES, InChI, InChIKey, formula |