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CHEBI:132606 - mono(2-ethyl-5-oxohexyl) phthalate

ChEBI IDCHEBI:132606
ChEBI Namemono(2-ethyl-5-oxohexyl) phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol.
Last Modified16 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC16H20O5
Net Charge0
Average Mass292.331
Monoisotopic Mass292.13107
SMILESCCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyHCWNFKHKKHNSSL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (26545148)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(2-ethyl-5-oxohexyl) phthalate (CHEBI:132606) has role human urinary metabolite (CHEBI:84087)
mono(2-ethyl-5-oxohexyl) phthalate (CHEBI:132606) has role human xenobiotic metabolite (CHEBI:76967)
mono(2-ethyl-5-oxohexyl) phthalate (CHEBI:132606) is a methyl ketone (CHEBI:51867)
mono(2-ethyl-5-oxohexyl) phthalate (CHEBI:132606) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid
Synonyms  Source
Mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylateChemIDplus
1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-oxohexyl) esterChemIDplus
phthalic acid mono(2-ethyl-5-oxohexyl) esterChEBI
Registry NumbersSources
Reaxys:9208634Reaxys
CAS:40321-98-0ChemIDplus
Citations