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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:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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.
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