Enum: ChemicalIdentifierScheme

Schemes used to identify chemical substances, including registry numbers, line notations, structure-derived keys, and database accessions.

URI: valuesets:ChemicalIdentifierScheme

View in BioPortal

Permissible Values

Value	Description	Example
CAS_RN	CAS Registry Number assigned by the Chemical Abstracts Service	64-17-5
SMILES	Simplified Molecular-Input Line-Entry System structure notation	CCO
INCHI	IUPAC International Chemical Identifier structure string	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
INCHIKEY	Hashed fixed-length form of an InChI	LFQSCWFLJHTTHZ-UHFFFAOYSA-N
IUPAC_NAME	Systematic IUPAC chemical name
MOLECULAR_FORMULA	Molecular or empirical chemical formula	C2H6O
PUBCHEM_CID	PubChem Compound Identifier
CHEBI_ID	ChEBI ontology identifier
KEGG_COMPOUND	KEGG COMPOUND database accession
DRUGBANK_ID	DrugBank accession
EC_NUMBER	European Community (EINECS/EC) substance number

Slots

Name	Description
chemical_identifier_scheme	The scheme/namespace of a chemical identifier

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/valuesets

LinkML Source

name: ChemicalIdentifierScheme
instantiates:
- valuesets_meta:ValueSetEnumDefinition
description: Schemes used to identify chemical substances, including registry numbers,
  line notations, structure-derived keys, and database accessions.
title: Chemical Identifier Scheme
from_schema: https://w3id.org/valuesets
contributors:
- orcid:0000-0002-6601-2165
- https://github.com/anthropics/claude-code
status: DRAFT
rank: 1000
permissible_values:
  CAS_RN:
    text: CAS_RN
    description: CAS Registry Number assigned by the Chemical Abstracts Service
    annotations:
      example:
        tag: example
        value: 64-17-5
  SMILES:
    text: SMILES
    description: Simplified Molecular-Input Line-Entry System structure notation
    annotations:
      example:
        tag: example
        value: CCO
  INCHI:
    text: INCHI
    description: IUPAC International Chemical Identifier structure string
    annotations:
      example:
        tag: example
        value: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  INCHIKEY:
    text: INCHIKEY
    description: Hashed fixed-length form of an InChI
    annotations:
      example:
        tag: example
        value: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
  IUPAC_NAME:
    text: IUPAC_NAME
    description: Systematic IUPAC chemical name
  MOLECULAR_FORMULA:
    text: MOLECULAR_FORMULA
    description: Molecular or empirical chemical formula
    annotations:
      example:
        tag: example
        value: C2H6O
  PUBCHEM_CID:
    text: PUBCHEM_CID
    description: PubChem Compound Identifier
  CHEBI_ID:
    text: CHEBI_ID
    description: ChEBI ontology identifier
  KEGG_COMPOUND:
    text: KEGG_COMPOUND
    description: KEGG COMPOUND database accession
  DRUGBANK_ID:
    text: DRUGBANK_ID
    description: DrugBank accession
  EC_NUMBER:
    text: EC_NUMBER
    description: European Community (EINECS/EC) substance number