Class: ChemicalEntity

A chemical entity including compounds, drugs, and metabolites

classDiagram class ChemicalEntity click ChemicalEntity href "../ChemicalEntity/" NamedThing <|-- ChemicalEntity click NamedThing href "../NamedThing/" ChemicalEntity : cas_number ChemicalEntity : category ChemicalEntity : chebi_id ChemicalEntity : chembl_id ChemicalEntity : description ChemicalEntity : dtxsid ChemicalEntity : id ChemicalEntity : inchi ChemicalEntity : molecular_formula ChemicalEntity : name ChemicalEntity : pubchem_cid ChemicalEntity : smiles ChemicalEntity : xref

Inheritance

NamedThing
- ChemicalEntity

Slots

Name	Cardinality and Range	Description	Inheritance
chebi_id	0..1 Uriorcurie	ChEBI identifier	direct
dtxsid	0..1 String	EPA CompTox Dashboard identifier	direct
chembl_id	0..1 String	ChEMBL compound identifier	direct
pubchem_cid	0..1 Integer	PubChem Compound identifier	direct
cas_number	0..1 String	CAS Registry Number	direct
inchi	0..1 String	InChI chemical identifier	direct
smiles	0..1 String	SMILES chemical structure	direct
molecular_formula	0..1 String	Molecular formula	direct
id	1 Uriorcurie	A unique identifier for a thing	NamedThing
name	0..1 String	A human-readable name for a thing	NamedThing
description	0..1 String	A human-readable description for a thing	NamedThing
category	* String	A category or type for a thing	NamedThing
xref	* Uriorcurie	External database cross-references	NamedThing

Usages

used by	used in	type	used
ExposureEvent	exposed_to_chemical	range	ChemicalEntity
ChemicalExposure	exposed_to_chemical	range	ChemicalEntity
DietaryExposure	exposed_to_chemical	range	ChemicalEntity
EnvironmentalExposure	exposed_to_chemical	range	ChemicalEntity
OccupationalExposure	exposed_to_chemical	range	ChemicalEntity
AdverseOutcomePathway	stressors	range	ChemicalEntity
ChemicalToGeneAssociation	chemical	range	ChemicalEntity
ExposomeDatabase	chemical_entities	range	ChemicalEntity

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/diatomsRcool/exposome-schema

Mappings

Mapping Type	Mapped Value
self	CHEBI:24431
native	exposome_schema:ChemicalEntity

LinkML Source

Direct

name: ChemicalEntity
description: A chemical entity including compounds, drugs, and metabolites
from_schema: https://w3id.org/diatomsRcool/exposome-schema
is_a: NamedThing
slots:
- chebi_id
- dtxsid
- chembl_id
- pubchem_cid
- cas_number
- inchi
- smiles
- molecular_formula
class_uri: CHEBI:24431

Induced

name: ChemicalEntity
description: A chemical entity including compounds, drugs, and metabolites
from_schema: https://w3id.org/diatomsRcool/exposome-schema
is_a: NamedThing
attributes:
  chebi_id:
    name: chebi_id
    description: ChEBI identifier
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: chebi_id
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: uriorcurie
    pattern: ^CHEBI:\d+$
  dtxsid:
    name: dtxsid
    description: EPA CompTox Dashboard identifier
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: dtxsid
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
    pattern: ^DTXSID\d{7,9}$
  chembl_id:
    name: chembl_id
    description: ChEMBL compound identifier
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: chembl_id
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
    pattern: ^CHEMBL\d+$
  pubchem_cid:
    name: pubchem_cid
    description: PubChem Compound identifier
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: pubchem_cid
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: integer
  cas_number:
    name: cas_number
    description: CAS Registry Number
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: cas_number
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
  inchi:
    name: inchi
    description: InChI chemical identifier
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: inchi
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
  smiles:
    name: smiles
    description: SMILES chemical structure
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: smiles
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
  molecular_formula:
    name: molecular_formula
    description: Molecular formula
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: molecular_formula
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: string
  id:
    name: id
    description: A unique identifier for a thing
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    slot_uri: schema:identifier
    identifier: true
    alias: id
    owner: ChemicalEntity
    domain_of:
    - NamedThing
    range: uriorcurie
    required: true
  name:
    name: name
    description: A human-readable name for a thing
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    slot_uri: schema:name
    alias: name
    owner: ChemicalEntity
    domain_of:
    - NamedThing
    range: string
  description:
    name: description
    description: A human-readable description for a thing
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    slot_uri: schema:description
    alias: description
    owner: ChemicalEntity
    domain_of:
    - NamedThing
    range: string
  category:
    name: category
    description: A category or type for a thing
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: category
    owner: ChemicalEntity
    domain_of:
    - NamedThing
    range: string
    multivalued: true
  xref:
    name: xref
    description: External database cross-references
    from_schema: https://w3id.org/diatomsRcool/exposome-schema
    rank: 1000
    alias: xref
    owner: ChemicalEntity
    domain_of:
    - NamedThing
    range: uriorcurie
    multivalued: true
class_uri: CHEBI:24431