RSC · Schema

ChemSpider Compound

A chemical compound record from the RSC ChemSpider database

ChemistryCheminformaticsChemical DataScience

Properties

Name	Type	Description
id	integer	ChemSpider record ID (CSID)
smiles	string	SMILES representation of the compound structure
formula	string	Molecular formula (e.g., C6H12O6)
averageMass	number	Average molecular mass in g/mol
molecularWeight	number	Molecular weight in g/mol
monoisotopicMass	number	Monoisotopic mass in g/mol
nominalMass	integer	Nominal mass (integer) in g/mol
commonName	string	Common or IUPAC name of the compound
referenceCount	integer	Total number of references in ChemSpider
dataSourceCount	integer	Number of external data sources containing this compound
pubmedCount	integer	Number of PubMed articles referencing this compound
rscCount	integer	Number of RSC publications referencing this compound
mol2D	string	2D MOL file representation of the compound
mol3D	string	3D MOL file representation of the compound

View JSON Schema on GitHub

JSON Schema

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://api.rsc.org/schemas/compound",
  "title": "ChemSpider Compound",
  "description": "A chemical compound record from the RSC ChemSpider database",
  "type": "object",
  "properties": {
    "id": {
      "type": "integer",
      "description": "ChemSpider record ID (CSID)"
    },
    "smiles": {
      "type": "string",
      "description": "SMILES representation of the compound structure"
    },
    "formula": {
      "type": "string",
      "description": "Molecular formula (e.g., C6H12O6)"
    },
    "averageMass": {
      "type": "number",
      "description": "Average molecular mass in g/mol"
    },
    "molecularWeight": {
      "type": "number",
      "description": "Molecular weight in g/mol"
    },
    "monoisotopicMass": {
      "type": "number",
      "description": "Monoisotopic mass in g/mol"
    },
    "nominalMass": {
      "type": "integer",
      "description": "Nominal mass (integer) in g/mol"
    },
    "commonName": {
      "type": "string",
      "description": "Common or IUPAC name of the compound"
    },
    "referenceCount": {
      "type": "integer",
      "description": "Total number of references in ChemSpider",
      "minimum": 0
    },
    "dataSourceCount": {
      "type": "integer",
      "description": "Number of external data sources containing this compound",
      "minimum": 0
    },
    "pubmedCount": {
      "type": "integer",
      "description": "Number of PubMed articles referencing this compound",
      "minimum": 0
    },
    "rscCount": {
      "type": "integer",
      "description": "Number of RSC publications referencing this compound",
      "minimum": 0
    },
    "mol2D": {
      "type": "string",
      "description": "2D MOL file representation of the compound"
    },
    "mol3D": {
      "type": "string",
      "description": "3D MOL file representation of the compound"
    }
  },
  "required": ["id", "formula"]
}