PubChem Scraper — Chemical Compound Data

Structured chemical compound data from PubChem — molecular properties and standard identifiers — by name or CID, batched. Formula, weight, SMILES, InChI/InChIKey, IUPAC name, XLogP, TPSA, H-bond counts and more. Free, keyless, no proxies.

Built on PubChem's official PUG REST API. Pass plain names ("aspirin") and get the canonical property keys chemists expect (SMILES, InChIKey, IUPACName) verbatim, ready to join into any cheminformatics pipeline.

What you get

One row per compound. Default property set:

• cid (PubChem Compound ID) and canonical url
• Identity — Title, MolecularFormula, MolecularWeight, IUPACName
• Structure keys — SMILES, InChI, InChIKey
• Descriptors — XLogP, TPSA, Charge, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount
• Synonyms (optional) — common names/aliases per compound
• Override the property list to request any PubChem property (e.g. Complexity)

Output sample

{
  "cid": 2244,
  "Title": "Aspirin",
  "MolecularFormula": "C9H8O4",
  "MolecularWeight": "180.16",
  "SMILES": "CC(=O)OC1=CC=CC=C1C(=O)O",
  "InChI": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",
  "InChIKey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
  "IUPACName": "2-acetyloxybenzoic acid",
  "XLogP": 1.2,
  "TPSA": 63.6,
  "Charge": 0,
  "HBondDonorCount": 1,
  "HBondAcceptorCount": 4,
  "RotatableBondCount": 3,
  "HeavyAtomCount": 13,
  "url": "https://pubchem.ncbi.nlm.nih.gov/compound/2244"
}

Input

Field	Type	Default	Description
names	array	["aspirin","caffeine"]	Chemical names to look up
cids	array	—	Specific PubChem Compound IDs
properties	array	(rich default)	Override which properties to return
includeSynonyms	boolean	false	Also fetch synonyms (extra request per compound)
maxSynonyms	integer	20	Cap synonyms per compound
maxResultsPerName	integer	1	How many matching CIDs to keep per name

Provide names and/or cids.

Example input

{
  "names": ["aspirin", "ibuprofen", "paracetamol"],
  "includeSynonyms": true
}

Custom property set:

{ "names": ["caffeine"], "properties": ["MolecularFormula", "MolecularWeight", "XLogP", "TPSA", "Complexity"] }

Why this actor

• Name-to-structure in one step — resolves names to CIDs, then batches property lookups.
• Standard identifiers — SMILES / InChIKey / IUPACName kept verbatim for clean joins.
• Keyless & rate-limit-aware — PubChem's own API with throttling and backoff on 429/503.
• Flexible — pick your own property list or take the rich default.

Pricing

Pay per result — $2.00 per 1,000 results (one compound = one result). No subscription or platform fees.

Related actors

• Food & Nutrition Scraper (Open Food Facts) — ingredient and additive data for products.
• USDA FoodData Scraper — official nutrient database.
• Semantic Scholar Scraper — chemistry/pharma literature and citations.

Notes

• Data is PubChem's official PUG REST API (NCBI); the actor throttles to stay under ~5 req/s and retries on 429/503.
• A name may map to several CIDs — use maxResultsPerName to control how many you keep.
• Not every property is populated for every compound (missing values are omitted/null).
• This actor is an independent tool, not affiliated with or endorsed by NCBI / PubChem.