Chemical Compound Lookup: PubChem Formula, Weight & SMILES

Bulk-resolve chemical names to PubChem records. Returns CID, molecular formula, molecular weight, IUPAC name, SMILES, InChIKey and the PubChem page link. Ideal for chemistry, pharma and materials data enrichment. Free public-domain NCBI data, no key.

What does Chemical Compound Lookup do?

Look up chemicals by name: PubChem CID, molecular formula, weight, IUPAC name, SMILES and InChIKey (bulk).

What can you use it for?

• Normalise chemical names to identifiers.
• Enrich product and ingredient lists with formulas.
• Prepare cheminformatics datasets.
• Cross-link compounds with drug and literature data.

Why use this Actor?

• Fast and cheap: lightweight HTTP-based Actor with no browser, so runs finish in seconds and cost very little.
• No API keys or accounts needed for the data source (see notes below).
• Clean, structured JSON that you can export as CSV, Excel, JSON or XML, or pull through the Apify API and integrations.
• Scheduling, webhooks and integrations: run it daily and send results to Google Sheets, Slack, Zapier, Make, n8n or your own API.

Input

Configure the run in the Input tab (all fields have sensible defaults).

Field	Type	Required	Default	Description
names	array of strings	yes	-	e.g. aspirin, caffeine, ibuprofen.

Example input

{
  "names": [
    "aspirin",
    "caffeine"
  ]
}

Output

Results are stored in the default dataset. Download them from the Output tab or via the API.

Example result

{
  "cid": 2244,
  "molecularFormula": "C9H8O4",
  "molecularWeight": 180.16,
  "iupacName": "2-acetyloxybenzoic acid",
  "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
  "inchiKey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
  "url": "https://pubchem.ncbi.nlm.nih.gov/compound/2244",
  "scrapedAt": "2026-09-27T05:47:23.811Z",
  "name": "aspirin"
}

Output fields

Field	Type	Example
cid	number	2244
molecularFormula	string	"C9H8O4"
molecularWeight	number	180.16
iupacName	string	"2-acetyloxybenzoic acid"
smiles	string	"CC(=O)OC1=CC=CC=C1C(=O)O"
inchiKey	string	"BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
url	string	"https://pubchem.ncbi.nlm.nih.gov/compound/2244"
scrapedAt	string	"2026-09-27T05:47:23.811Z"
name	string	"aspirin"

How much does it cost?

The Actor is billed by Apify according to the pricing shown on the Pricing tab of this page. Runs are small and fast, and the Apify Free plan includes monthly platform credits so you can try it at no cost. You can set a maximum cost per run, and the Actor stops cleanly when that limit is reached.

Notes and limitations

• Unknown names return a NOT_FOUND row. Data is US government public domain.

Tips

• Start with a small test run, then scale up the input.
• Use Schedules to automate recurring runs and Webhooks or Integrations to deliver the data where you need it.
• Call the Actor from your code with the Apify API or the official JavaScript and Python clients.

FAQ

Can I look up many names at once?

Yes, add as many names as you like; each becomes one row.

Feedback

Found a bug or need an extra field? Open an issue from the Issues tab of this Actor and it will be looked at quickly.

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