ChemicalCompound (Show in class hierarchy)

Label (pt): composto químico
Label (ja): 化合物
Label (de): chemische Verbindung
Label (fr): produit chimique
Label (ko): 화합물
Label (ur): کیمیائی مرکب
Label (ga): comhdhúileach
Label (it): composto chimico
Label (nl): chemisch component
Label (en): chemical compound
Label (el): χημική ένωση
Super classes: ChemicalSubstance

Properties on ChemicalCompound:
Name Label Domain Range Comment
aggregation (edit) Aggregation ChemicalSubstance xsd:string
boilingPoint (edit) boiling point ChemicalSubstance Temperature
carcinogen (edit) carcinogen ChemicalSubstance xsd:string
chEMBL (edit) ChEMBL ChemicalSubstance xsd:string ChEMBL is a manually curated chemical database of bioactive molecules with drug-like properties.
chemSpiderId (edit) ChemSpider Id ChemicalSubstance xsd:string identifier in a free chemical database, owned by the Royal Society of Chemistry
chemicalFormula (edit) chemical formula ChemicalSubstance xsd:string
flashPoint (edit) flash point ChemicalSubstance xsd:integer lowest temperature at which a substance can vaporize and start burning
formula (edit) formula ChemicalSubstance xsd:string
inchi (edit) The IUPAC International Chemical Identifier ChemicalCompound xsd:string
inn (edit) INN ChemicalCompound xsd:string International Nonproprietary Name given to a pharmaceutical substance
kegg (edit) KEGG ChemicalSubstance xsd:string Bioinformatics resource for deciphering the genome.
lethalOnChickens (edit) lethal when given to chickens ChemicalSubstance xsd:string
lethalOnMice (edit) lethal when given to mice ChemicalSubstance xsd:string
lethalOnRabbits (edit) lethal when given to rabbits ChemicalSubstance xsd:string
lethalOnRats (edit) lethal when given to rats ChemicalSubstance xsd:string
molarMass (edit) molar mass ChemicalSubstance xsd:double
molecularWeight (edit) molecular weight ChemicalSubstance xsd:nonNegativeInteger
notSolubleIn (edit) not soluble in ChemicalSubstance ChemicalSubstance
partitionCoefficient (edit) Partition coefficient ChemicalSubstance xsd:float
pubchem (edit) PubChem ChemicalSubstance xsd:string
smiles (edit) SMILES ChemicalCompound xsd:string The Simplified Molecular-Input Line-Entry System or SMILES is a specification in form of a line notation for describing the structure of chemical molecules using short ASCII strings.
solubility (edit) solubility ChemicalSubstance xsd:integer
solvent (edit) solvent ChemicalSubstance ChemicalSubstance
solventWithBadSolubility (edit) solvent with bad solubility ChemicalSubstance ChemicalSubstance
solventWithGoodSolubility (edit) solvent with good solubility ChemicalSubstance ChemicalSubstance
solventWithMediocreSolubility (edit) solvent with mediocre solubility ChemicalSubstance ChemicalSubstance
unNumber (edit) UN number ChemicalSubstance xsd:string four-digit numbers that identify hazardous substances, and articles in the framework of international transport
vaporPressure (edit) vapor pressure ChemicalSubstance hectopascal