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MolecularEntity DRAFT Type

Version: 0.1-DRAFT (2018-11-14)


The following people have been involved in the creation of this specification document. They are all members of the Chemicals group.

Group Leader(s)
Other team members

Canonical URL hierarchy

This is a new Type that fits into the hierarchy as follows:
Thing > BioChemEntity > MolecularEntity


A molecular entity.

Key to specification table properties where the Expected Types have been changed, or new (i.e., Bioschemas created) properties/types are green. properties/types are red.

Pending properties/types are blue.

External (i.e., from 3rd party ontology) properties/types are black.

CD = Cardinality

Property Expected Type Description
Properties from MolecularEntity (pending integration).
inChI Text Non-proprietary identifier for chemical substances that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations.
inChIKey Text InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm)
iupacName Text Systematic method of naming organic chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC).
molecularFormula Text The empirical formula is the simplest whole number ratio of all the atoms in a molecule.
molecularWeight Number This is the molecular weight of the entity being described, not of the parent.
smiles Text A specification in form of a line notation for describing the structure of chemical species using short ASCII strings
biochemicalInteraction BioChemEntity A BioChemEntity that is known to interact with the item.
biochemicalSimilarity BioChemEntity A similar molecular entity, e.g., obtained by fingerprint similarity algorithms.
biologicalRole DefinedTerm A role played by the molecular entity within a biological context.
chemicalRole DefinedTerm A role played by the molecular entity within a chemical context.
monoisotopicMolecularWeight Number The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic average mass.
potentialUse DefinedTerm Intended use of the molecular entity by humans.
Properties from BioChemEntity
additionalProperty PropertyValue A property-value pair representing an additional characteristics of the entitity, e.g. a product feature or another characteristic for which there is no matching property in
Note: Publishers should be aware that applications designed to use specific properties (e.g.,,, ...) will typically expect such data to be provided using those properties, rather than using the generic property/value mechanism.
associatedDisease MedicalCondition or
Disease associated to this BioChemEntity.
hasBioChemEntityPart BioChemEntity or
Indicates a BioChemEntity that (in some sense) has this BioChemEntity as a part.
Inverse property: isPartOfBioChemEntity
hasCategoryCode CategoryCode A Category code contained in this code set.
hasRepresentation PropertyValue or
Text or
A common representation such as a protein sequence or chemical structure for this entity. For images use
isPartOfBioChemEntity BioChemEntity or
Indicates a BioChemEntity that is (in some sense) a part of this BioChemEntity.
Inverse property: hasBioChemEntityPart
taxonomicRange Taxon or
Text or
The taxonomic grouping of the organism that expresses, encodes, or in someway related to the BioChemEntity.
Properties from Thing
additionalType URL An additional type for the item, typically used for adding more specific types from external vocabularies in microdata syntax. This is a relationship between something and a class that the thing is in. In RDFa syntax, it is better to use the native RDFa syntax - the 'typeof' attribute - for multiple types. tools may have only weaker understanding of extra types, in particular those defined externally.
alternateName Text An alias for the item.
description Text A descripton of the item.
disambiguatingDescription Text A sub property of description. A short description of the item used to disambiguate from other, similar items. Information from other properties (in particular, name) may be necessary for the description to be useful for disambiguation.
identifier PropertyValue or
Text or
The identifier property represents any kind of identifier for any kind of Thing, such as ISBNs, GTIN codes, UUIDs etc. provides dedicated properties for representing many of these, either as textual strings or as URL (URI) links. See background notes for more details.
image ImageObject or
An image of the item. This can be a URL or a fully described ImageObject.
mainEntityOfPage CreativeWork or
Indicates a page (or other CreativeWork) for which this thing is the main entity being described. See background notes for details.
Inverse property: mainEntity
name Text The name of the item.
potentialAction Action Indicates a potential Action, which describes an idealized action in which this thing would play an 'object' role.
sameAs URL URL of a reference Web page that unambiguously indicates the item's identity. E.g. the URL of the item's Wikipedia page, Wikidata entry, or official website.
subjectOf CreativeWork or
A CreativeWork or Event about this Thing..
Inverse property: about.
url URL URL of the item.

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