Class: ChemicalIdentifiers

Standard chemical identifiers for unambiguous identification of compounds.

URI: https://echemdb.github.io/metadata-schema/echemdb_package/ChemicalIdentifiers

         classDiagram
    class ChemicalIdentifiers
    click ChemicalIdentifiers href "../ChemicalIdentifiers/"
      ChemicalIdentifiers : cas
        
      ChemicalIdentifiers : inchi
        
      ChemicalIdentifiers : inchikey
        
      ChemicalIdentifiers : smiles

Slots

Name	Cardinality and Range	Description	Examples
cas	0..1 String	CAS Registry Number (Chemical Abstracts Service identifier)	`7664-93-9`
inchi	0..1 String	InChI (International Chemical Identifier) string	`InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)`
inchikey	0..1 String	InChIKey (hashed InChI for easier searching)	`QAOWNCQODCNURD-UHFFFAOYSA-N`
smiles	0..1 String	SMILES (Simplified Molecular Input Line Entry System)	`[Cl-].[Cl-].[Ca+2]`

Usages

used by	used in	type	used
Component	chemicalIdentifiers	range	ChemicalIdentifiers

Identifier and Mapping Information

Schema Source

from schema: https://echemdb.github.io/metadata-schema/echemdb_package

Mappings

Mapping Type	Mapped Value
self	https://echemdb.github.io/metadata-schema/echemdb_package/ChemicalIdentifiers
native	https://echemdb.github.io/metadata-schema/echemdb_package/ChemicalIdentifiers

LinkML Source

Direct

```yaml name: ChemicalIdentifiers description: Standard chemical identifiers for unambiguous identification of compounds. from_schema: https://echemdb.github.io/metadata-schema/echemdb_package attributes: cas: name: cas description: CAS Registry Number (Chemical Abstracts Service identifier). examples: - value: 7664-93-9 from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers rank: 1000 domain_of: - ChemicalIdentifiers range: string inchi: name: inchi description: InChI (International Chemical Identifier) string. examples: - value: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers rank: 1000 domain_of: - ChemicalIdentifiers range: string inchikey: name: inchikey description: InChIKey (hashed InChI for easier searching). examples: - value: QAOWNCQODCNURD-UHFFFAOYSA-N from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers rank: 1000 domain_of: - ChemicalIdentifiers range: string smiles: name: smiles description: SMILES (Simplified Molecular Input Line Entry System). examples: - value: '[Cl-].[Cl-].[Ca+2]' from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers rank: 1000 domain_of: - ChemicalIdentifiers range: string

</details>

### Induced

<details>
```yaml
name: ChemicalIdentifiers
description: Standard chemical identifiers for unambiguous identification of compounds.
from_schema: https://echemdb.github.io/metadata-schema/echemdb_package
attributes:
  cas:
    name: cas
    description: CAS Registry Number (Chemical Abstracts Service identifier).
    examples:
    - value: 7664-93-9
    from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers
    rank: 1000
    alias: cas
    owner: ChemicalIdentifiers
    domain_of:
    - ChemicalIdentifiers
    range: string
  inchi:
    name: inchi
    description: InChI (International Chemical Identifier) string.
    examples:
    - value: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
    from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers
    rank: 1000
    alias: inchi
    owner: ChemicalIdentifiers
    domain_of:
    - ChemicalIdentifiers
    range: string
  inchikey:
    name: inchikey
    description: InChIKey (hashed InChI for easier searching).
    examples:
    - value: QAOWNCQODCNURD-UHFFFAOYSA-N
    from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers
    rank: 1000
    alias: inchikey
    owner: ChemicalIdentifiers
    domain_of:
    - ChemicalIdentifiers
    range: string
  smiles:
    name: smiles
    description: SMILES (Simplified Molecular Input Line Entry System).
    examples:
    - value: '[Cl-].[Cl-].[Ca+2]'
    from_schema: https://echemdb.github.io/metadata-schema/general/chemical_identifiers
    rank: 1000
    alias: smiles
    owner: ChemicalIdentifiers
    domain_of:
    - ChemicalIdentifiers
    range: string