PApatsnap
Chemical and Bio Data

B014 Chemical Structure Details

Get chemical structures details by InchiKey

get/chemical-openapi/compound/detail

Request

Query parameters

inchi_keystring required

Structure InchiKey

Example:BSYNRYMUTXBXSQ-UHFFFAOYSA-N

Response

Successful b014 chemical structure details response.

statusboolean required

Status

error_msgstring

Error Message

error_codeinteger required

Error Code

Example response

{
  "data": {
    "inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",
    "names": [
      "Aspirin",
      "2-acetyloxybenzoic acid"
    ],
    "formula": "C9H8O4",
    "patents": {
      "total": 1000,
      "patents": [
        {
          "pn": "JP1999068462A",
          "patent_id": "9050f544-32cf-4809-8036-fc577b69be48"
        }
      ]
    },
    "synonyms": [
      "CDX"
    ],
    "inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
    "iupac_name": "2-acetyloxybenzoic acid",
    "mol_weight": 363.39,
    "canonical_smiles": "CC(=O)OC1=CC=CC=C1C(O)=O",
    "cross_references": {
      "zinc": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "chebi": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "mcule": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "comptox": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "fda_srs": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "nih_cli": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "drugbank": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "pharmgkb": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "pub_chem": [
        {
          "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
        }
      ],
      "bindingdb": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "emolecules": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "nmrshiftdb": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "phamacology": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      },
      "human_metabolome": {
        "url": "http://pubchem.ncbi.nlm.nih.gov/compound/70372773"
      }
    },
    "isometric_smiles": "CC(=O)OC1=CC=CC=C1C(O)=O"
  },
  "error_msg": "The request parameter format is incorrect！"
}

Changes

No recorded changes to this operation across all 1 revision of this API.