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 Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia 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