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CHEBI:16997 - propane-1,2-diol

ChEBI IDCHEBI:16997
ChEBI Namepropane-1,2-diol
Stars
DefinitionThe simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (−59°C) and high-boiling (188°C) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze.
Secondary ChEBI IDsCHEBI:8469, CHEBI:14899
Last Modified22 February 2017
DownloadsMolfile
FormulaC3H8O2
Net Charge0
Average Mass76.095
Monoisotopic Mass76.05243
SMILESCC(O)CO
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKeyDNIAPMSPPWPWGF-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
protic solvent  A polar solvent that is capable of acting as a hydron (proton) donor.
Biological Roles:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
Application:
protic solvent  A polar solvent that is capable of acting as a hydron (proton) donor.
ChEBI Ontology
Outgoing Relation(s)
propane-1,2-diol (CHEBI:16997) has role allergen (CHEBI:50904)
propane-1,2-diol (CHEBI:16997) has role human xenobiotic metabolite (CHEBI:76967)
propane-1,2-diol (CHEBI:16997) has role mouse metabolite (CHEBI:75771)
propane-1,2-diol (CHEBI:16997) has role protic solvent (CHEBI:48356)
propane-1,2-diol (CHEBI:16997) is a glycol (CHEBI:13643)
propane-1,2-diol (CHEBI:16997) is a propane-1,2-diols (CHEBI:26284)
Incoming Relation(s)
2-hydroxypropyl dihydrogen phosphate (CHEBI:18025) has functional parent propane-1,2-diol (CHEBI:16997)
2-hydroxypropyl methacrylate (CHEBI:53440) has functional parent propane-1,2-diol (CHEBI:16997)
(R)-propane-1,2-diol (CHEBI:28972) is a propane-1,2-diol (CHEBI:16997)
(S)-propane-1,2-diol (CHEBI:29002) is a propane-1,2-diol (CHEBI:16997)
IUPAC Name 
propane-1,2-diol
Synonyms  Source
Propane-1,2-diolKEGG COMPOUND
1,2-PropanediolKEGG COMPOUND
Propylene glycolKEGG COMPOUND
1,2-PropylenglykolChemIDplus
α-propyleneglycolChemIDplus
1,2-dihydroxypropaneChemIDplus
UniProt Name  Source
propane-1,2-diolUniProt
Manual XrefsDatabases
C00583KEGG COMPOUND
Propylene_glycolWikipedia
HMDB0001881HMDB
DB01839DrugBank
C00007410KNApSAcK
D00078KEGG DRUG
LSM-36856LINCS
4024DrugCentral
1304PPDB
1304VSDB
Registry NumbersSources
Reaxys:1340498Reaxys
CAS:57-55-6KEGG COMPOUND
CAS:57-55-6ChemIDplus
CAS:57-55-6NIST Chemistry WebBook
Citations