Chemicals

1Description

Compound records with identifiers and properties in one row: CAS number, PubChem CID, IUPAC name, formula, molecular weight, SMILES, InChI and InChIKey, computed descriptors and GHS hazard classification. Reactions, safety data and supplier catalog entries link to the same compound key. Chemists and EHS teams use it for substance lookup and hazard screening, distributors to standardize catalogs, and ML teams to train property prediction and molecular models.

Subsets

• Compounds
• CAS numbers and identifiers
• Molecular properties
• Reactions
• Safety and GHS classifications
• Supplier catalogs

2Schema

3Sample records

Sample record 1

{
  "name": "Acetone",
  "pubchem_cid": 180,
  "cas_number": "67-64-1",
  "iupac_name": "propan-2-one",
  "synonyms": [
    "2-propanone",
    "propanone",
    "Dimethyl ketone",
    "Pyroacetic ether",
    "Methyl ketone"
  ],
  "molecular_formula": "C3H6O",
  "molecular_weight_g_mol": 58.08,
  "exact_mass": 58.041864811,
  "smiles": "CC(=O)C",
  "inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3",
  "inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
  "xlogp": -0.1,
  "tpsa_a2": 17.1,
  "h_bond_donors": 0,
  "h_bond_acceptors": 1,
  "rotatable_bonds": 0,
  "heavy_atoms": 4,
  "ghs_signal_word": "Danger",
  "ghs_pictograms": [
    "Flammable",
    "Irritant"
  ],
  "ghs_hazard_statements": [
    "H225: Highly Flammable liquid and vapor",
    "H319: Causes serious eye irritation",
    "H336: May cause drowsiness or dizziness"
  ],
  "ghs_classification_source": "Regulation (EC) No 1272/2008 of the European Parliament and of the Council",
  "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/180"
}

Sample record 2

{
  "name": "Toluene",
  "pubchem_cid": 1140,
  "cas_number": "108-88-3",
  "iupac_name": "toluene",
  "synonyms": [
    "methylbenzene",
    "toluol",
    "Phenylmethane",
    "methacide",
    "methylbenzol"
  ],
  "molecular_formula": "C7H8",
  "molecular_weight_g_mol": 92.14,
  "exact_mass": 92.062600255,
  "smiles": "CC1=CC=CC=C1",
  "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",
  "inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
  "xlogp": 2.7,
  "tpsa_a2": 0,
  "h_bond_donors": 0,
  "h_bond_acceptors": 0,
  "rotatable_bonds": 0,
  "heavy_atoms": 7,
  "ghs_signal_word": "Danger",
  "ghs_pictograms": [
    "Flammable",
    "Irritant",
    "Health Hazard"
  ],
  "ghs_hazard_statements": [
    "H225: Highly Flammable liquid and vapor",
    "H304: May be fatal if swallowed and enters airways",
    "H315: Causes skin irritation",
    "H336: May cause drowsiness or dizziness",
    "H361d: Suspected of damaging the unborn child",
    "H373: May causes damage to organs through prolonged or repeated exposure"
  ],
  "ghs_classification_source": "Regulation (EC) No 1272/2008 of the European Parliament and of the Council",
  "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/1140"
}

4Uses

• Substance lookup and identifier resolution (CAS, CID, InChIKey)
• Hazard screening and SDS authoring
• Standardizing chemical supplier catalogs
• Training property prediction and molecular models
• Regulatory and EHS compliance checks

6Access

The full Chemicals dataset (MLC-0504), records on request. Delivered as JSONL, CSV or Parquet under a commercial licence.

Request the full dataset