Substance

https://ontology.toxindex.com/v1/Substance Substance

A chemical substance, identified by whichever registry and structure identifiers are known for it. An identity shape — a name plus identifiers, not properties or assessment results. Every identifier is optional, but a substance carries at least one of them or a name. A substance may be a single compound, a mixture, a polymer, or a substance of unknown or variable composition, so structure identifiers are absent when no single structure represents it. Substances are matched across sources by identifier value; no single identifier is privileged.

Relationships

Referenced By

Stressor substances

HazardClassification substance

PolicyListing substance

Properties

Class properties with name, type, requirements, and description
Name	Type	Description
`name`	string
`cas_number`	string	CAS Registry Number. Minted as a ToxIndex property: there is no schema.org property for it, and ChemInf's CHEMINF_000446 is a class (the identifier concept), not a predicate.
`dtxsid`	string	DSSTox Substance Identifier (DTXSID) from EPA's CompTox Chemicals Dashboard. Minted as a ToxIndex property: it is an identifier concept with no schema.org predicate.
`inchikey`	string	Standard InChIKey — the hashed, fixed-length structure key. Preferred structure-based join key when the structure is known.
`inchi`	string	Standard InChI structure string.
`smiles`	string	SMILES structure string.