CHEBI:132609 - monocyclohexyl phthalate

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ChEBI Name monocyclohexyl phthalate
ChEBI ID CHEBI:132609
Definition A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C14H16O4
Net Charge 0
Average Mass 248.275
Monoisotopic Mass 248.10486
InChI InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
InChIKey PMDKYLLIOLFQPO-UHFFFAOYSA-N
SMILES C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1
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): xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound.
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 monocyclohexyl phthalate (CHEBI:132609) has functional parent cyclohexanol (CHEBI:18099)
monocyclohexyl phthalate (CHEBI:132609) has role xenobiotic metabolite (CHEBI:76206)
monocyclohexyl phthalate (CHEBI:132609) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name
2-[(cyclohexyloxy)carbonyl]benzoic acid
Synonyms Sources
1,2-benzenedicarboxylic acid, monocyclohexyl ester ChemIDplus
2-(cyclohexyloxycarbonyl)benzoic acid NIST Chemistry WebBook
cyclohexyl hydrogen phthalate ChemIDplus
MCHP ChemIDplus
phthalic acid, monocyclohexyl ester ChemIDplus
Registry Numbers Types Sources
7517-36-4 CAS Registry Number NIST Chemistry WebBook
7517-36-4 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
26878646 PubMed citation Europe PMC
Last Modified
16 July 2016