CHEBI:132874 - mono[2-(carboxymethyl)hexyl] phthalate

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ChEBI Name mono[2-(carboxymethyl)hexyl] phthalate
ChEBI ID CHEBI:132874
Definition A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H20O6
Net Charge 0
Average Mass 308.327
Monoisotopic Mass 308.12599
InChI InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKey CCNOZWPVQWCJFK-UHFFFAOYSA-N
SMILES C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O
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 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(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-(carboxymethyl)hexyl] phthalate (CHEBI:132874) has role human urinary metabolite (CHEBI:84087)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) has role human xenobiotic metabolite (CHEBI:76967)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) is a dicarboxylic acid (CHEBI:35692)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name
2-({[2-(carboxymethyl)hexyl]oxy}carbonyl)benzoic acid
Synonyms Sources
1,2-Benzenedicarboxylic acid, 1-(2-(carboxymethyl)hexyl) ester ChemIDplus
mono-2-(carboxymethyl)hexyl phthalate ChEBI
phthalic acid 1-(2-(carboxymethyl)hexyl) ester ChEBI
Registry Numbers Types Sources
26026109 Reaxys Registry Number Reaxys
82975-93-7 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
15664359 PubMed citation Europe PMC
Last Modified
29 July 2016