PubChem
The NIH's open chemistry database: 100M+ compounds with names, formulas, weights and structures.
- Provider id:
pubchem - Tools: 1, at $0.001 per call
- Categories: Science & Health
- Homepage: pubchem.ncbi.nlm.nih.gov
- Provider docs: pubchem.ncbi.nlm.nih.gov/docs/pug-rest
- Licence: Public domain (US Government work); some depositor records carry their own terms
- Attribution: PubChem, National Library of Medicine (NIH)
| Tool | Price | What it does |
|---|---|---|
pubchem/compound | $0.001 | Look a chemical up by name, CAS number or CID: formula, molecular weight, IUPAC name, SMILES, InChIKey. |
Inputs are JSON bodies, and unknown fields are rejected with 422 invalid_input (not charged). POST /v1/inspect with a tool's id returns the same input schema, plus the output schema.
PubChem Compound
pubchem/compound · $0.001 per call (local) · Science & Health
Look a chemical up by name, CAS number or CID: formula, molecular weight, IUPAC name, SMILES, InChIKey.
Resolves a compound name (common, IUPAC or brand), CAS registry number or PubChem CID to its PubChem record: CID, IUPAC name, molecular formula, molecular weight, canonical and isomeric SMILES, InChIKey, XLogP and a few synonyms. When a name matches several records the first (best) is returned. It gives no safety, toxicity or dosing advice and does not search by structure; for prose about a substance use wikipedia/summary.
Related: wikipedia/summary, wikidata/search.
Input
| Field | Type | Required | Description |
|---|---|---|---|
name | string | yes | A common, IUPAC or brand name ('aspirin'), a CAS number ('50-78-2') or a PubChem CID ('2244'). 1–200 characters. |
Example
{
"name": "aspirin"
}node akashi.mjs run pubchem/compound --input '{"name":"aspirin"}'