PubChem Compound Lookup & Normalizer

Search and retrieve chemical compound data from PubChem — the world's largest free chemical database, maintained by the US National Institutes of Health (NIH). Returns normalized chemical properties, categorized synonyms, and standard identifiers.

No API key required — free and open data from the NIH.

Why This Actor?

PubChem returns raw, complex data (atom-level structures, mixed-case names, catalog IDs). This Actor:

• Cleans — strips dosage info, suffixes, catalog numbers from names
• Normalizes — maps brand names (Ozempic → Semaglutide, Advil → Ibuprofen, Keytruda → Pembrolizumab) to generic names
• Categorizes — separates meaningful drug names from identifiers (CAS, UNII, ChEBI) and internal codes
• Standardizes — consistent camelCase property keys (molecularFormula, logP, smiles, etc.)
• Identifies — flags known drugs vs obscure compounds

Input Parameters

Parameter	Type	Default	Description
compoundNames	string[]	Aspirin, Ibuprofen, Paracetamol	One or more compound names or brand names to look up
maxResults	integer	5	Maximum compounds returned per search query
includeSynonyms	boolean	true	Include full synonym lists (names, identifiers, codes)
includeProperties	select	standard	Property level: basic, standard, or all
normalizeNames	boolean	true	Normalize brand→generic names and standardize formatting

Example Input

{
  "compoundNames": ["Ozempic", "Keytruda", "Aspirin"],
  "maxResults": 3,
  "includeSynonyms": true,
  "includeProperties": "standard",
  "normalizeNames": true
}

Example Output (Dataset Record)

{
  "cid": 2244,
  "query": "Aspirin",
  "properties": {
    "molecularFormula": "C9H8O4",
    "molecularWeight": "180.16",
    "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
    "inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
    "iupacName": "2-acetyloxybenzoic acid",
    "logP": 1.2,
    "hBondDonors": 1,
    "hBondAcceptors": 4,
    "rotatableBonds": 3,
    "heavyAtomCount": 13
  },
  "normalizedName": "Aspirin",
  "isKnownDrug": true,
  "synonyms": {
    "names": ["aspirin", "ACETYLSALICYLIC ACID", "2-Acetoxybenzoic acid", ...],
    "identifiers": ["50-78-2", "UNII-R16CO5Y76E", "CHEBI:15365", "DB00945"],
    "codes": ["NSC27223", "NCGC00015067-01", ...]
  }
}

Use Cases

• Pharmaceutical R&D — drug property lookup and validation
• Drug Discovery — compound property screening
• Chemical Informatics — bulk compound data for ML/AI models
• Healthcare Analytics — drug identification and classification
• Regulatory Compliance — substance identification across global databases
• Education & Research — chemistry reference data for students and researchers
• Drug Repurposing — find compounds with similar properties to known drugs

Data Source

PubChem — an open chemistry database at the National Institutes of Health (NIH). Free, no API key required. Contains over 118 million compound substances with detailed chemical properties, synonyms, and 3D conformers.

License: PubChem data is available under the NIH/NLM license — free for commercial and non-commercial use.

Normalization Features

• 200+ brand→generic mappings (Ozempic→Semaglutide, Keytruda→Pembrolizumab, etc.)
• Dosage/suffix stripping (removes "mg", "tablet", "ER", "extended release", etc.)
• Identifier categorization (separates drug names from CAS, UNII, ChEBI, DrugBank codes)
• Abbreviation expansion (GLP-1→GLP-1 Receptor Agonist, SSRI→Selective Serotonin Reuptake Inhibitor)
• Known drug flagging — automatically marks compounds that match our drug database