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CHEBI:85014 - 2,5-hexanedione
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ChEBI Name
2,5-hexanedione
ChEBI ID
CHEBI:85014
Definition
A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Stan Laulederkind
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Formula
C6H10O2
Net Charge
0
Average Mass
114.14240
Monoisotopic Mass
114.06808
InChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
InChIKey
OJVAMHKKJGICOG-UHFFFAOYSA-N
SMILES
CC(=O)CCC(C)=O
Roles Classification
Biological Role
(s):
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
neurotoxin
A poison that interferes with the functions of the nervous system.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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
Sources
1,2-Diacetylethane
ChemIDplus
2,5-Diketohexane
ChemIDplus
2,5-Hexadione
ChemIDplus
2,5-hexanedione
UniProt
Acetonyl acetone
ChemIDplus
acetonylacetone
SUBMITTER
α,β-diacetylethane
NIST Chemistry WebBook
alpha,beta-Diacetylethane
ChemIDplus
CH3COCH2CH2COCH3
NIST Chemistry WebBook
hexane-2,5-dione
SUBMITTER
NSC 7621
NIST Chemistry WebBook
Manual Xrefs
Databases
CPD-15521
MetaCyc
Hexane-2,5-dione
Wikipedia
View more database links
Registry Numbers
Types
Sources
110-13-4
CAS Registry Number
ChemIDplus
110-13-4
CAS Registry Number
NIST Chemistry WebBook
506525
Reaxys Registry Number
Reaxys
Citations
Types
Sources
1781736
PubMed citation
Europe PMC
24634916
PubMed citation
Europe PMC
25549948
PubMed citation
SUBMITTER
Last Modified
03 August 2021