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CHEBI:85014 - 2,5-hexanedione

ChEBI IDCHEBI:85014
ChEBI Name2,5-hexanedione
Stars
DefinitionA diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone
Last Modified3 August 2021
Submitterslaulederkind
DownloadsMolfile
FormulaC6H10O2
Net Charge0
Average Mass114.144
Monoisotopic Mass114.06808
SMILESCC(=O)CCC(C)=O
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
InChIKeyOJVAMHKKJGICOG-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
neurotoxin  A poison that interferes with the functions of the nervous system.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
2,5-hexanedione (CHEBI:85014) has parent hydride hexane (CHEBI:29021)
2,5-hexanedione (CHEBI:85014) has role human xenobiotic metabolite (CHEBI:76967)
2,5-hexanedione (CHEBI:85014) has role neurotoxin (CHEBI:50910)
2,5-hexanedione (CHEBI:85014) is a diketone (CHEBI:46640)
2,5-hexanedione (CHEBI:85014) is a methyl ketone (CHEBI:51867)
IUPAC Name 
hexane-2,5-dione
Synonyms  Source
hexane-2,5-dioneSUBMITTER
acetonylacetoneSUBMITTER
2,5-HexadioneChemIDplus
1,2-DiacetylethaneChemIDplus
2,5-DiketohexaneChemIDplus
Acetonyl acetoneChemIDplus
UniProt Name  Source
2,5-hexanedioneUniProt
Manual XrefsDatabases
CPD-15521MetaCyc
Hexane-2,5-dioneWikipedia
Registry NumbersSources
Reaxys:506525Reaxys
CAS:110-13-4ChemIDplus
CAS:110-13-4NIST Chemistry WebBook
Citations