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

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ChEBI Name mono(2-ethyl-5-oxohexyl) phthalate ChEBI ID CHEBI:132606 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C16H20O5 Net Charge 0 Average Mass 292.328 Monoisotopic Mass 292.13107 InChI InChI=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) InChIKey HCWNFKHKKHNSSL-UHFFFAOYSA-N SMILES C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)=O)C(=O)O Metabolite of Species Details Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. Application(s): endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system (via phthalate ester ) View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources 1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-oxohexyl) ester ChemIDplus Mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylate ChemIDplus phthalic acid mono(2-ethyl-5-oxohexyl) ester ChEBI Registry Numbers Types Sources 40321-98-0 CAS Registry Number ChemIDplus 9208634 Reaxys Registry Number Reaxys Citations Types Sources 25637220 PubMed citation Europe PMC 26161573 PubMed citation Europe PMC 26545148 PubMed citation Europe PMC 26608625 PubMed citation Europe PMC 26766535 PubMed citation Europe PMC 26834143 PubMed citation Europe PMC 26987946 PubMed citation Europe PMC 27372718 PubMed citation Europe PMC 27399734 PubMed citation Europe PMC Last Modified 16 July 2016