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PubChem API - Chemical Compound Properties, SMILES, InChIKey

PubChem chemical compounds (NIH): look up by name, CID, SMILES, InChIKey or formula and get molecular formula and weight, IUPAC name, SMILES, InChIKey, XLogP, TPSA, exact mass, H-bond counts, complexity and synonyms.

$0.08 per 1,000 rows

Get an API key

What it returns

PubChem chemical compounds (NIH): look up by name, CID, SMILES, InChIKey or formula and get molecular formula and weight, IUPAC name, SMILES, InChIKey, XLogP, TPSA, exact mass, H-bond counts, complexity and synonyms.

Request

POST https://api.pushbuild.com/pubchem-compounds/run with a JSON body. Send your key in the X-API-Key header.

FieldTypeDescription
lookupBystring: name, cid, smiles, inchikey, formula Default: "name".
identifiersstringComma separated (SMILES: one per line)
maxPerQueryintegerCompounds per identifier Default: 5.
synonymsbooleanAlso fetch up to 25 synonyms Default: false.
maxItemsintegerMaximum items to return (1-500). Default: 100.

Example

curl -X POST https://api.pushbuild.com/pubchem-compounds/run \
  -H "X-API-Key: YOUR_KEY" \
  -H "Content-Type: application/json" \
  -d '{"identifiers": "aspirin", "maxItems": 20}'

Response

{"count": 20, "truncated": false, "seconds": 1.4, "items": [ { ... } ]}

Each call returns up to 500 items. Records that fail validation or are not found are flagged in the items and not charged.

Pricing

Pay only for results returned: $0.08 per 1,000 rows. No charge for errors or empty searches.

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