EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:132609 - monocyclohexyl phthalate

ChEBI IDCHEBI:132609
ChEBI Namemonocyclohexyl phthalate
Stars
DefinitionA 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.
Last Modified16 July 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC14H16O4
Net Charge0
Average Mass248.278
Monoisotopic Mass248.10486
SMILESO=C(O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=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)
InChIKeyPMDKYLLIOLFQPO-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
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  Source
cyclohexyl hydrogen phthalateChemIDplus
MCHPChemIDplus
phthalic acid, monocyclohexyl esterChemIDplus
1,2-benzenedicarboxylic acid, monocyclohexyl esterChemIDplus
2-(cyclohexyloxycarbonyl)benzoic acidNIST Chemistry WebBook
Registry NumbersSources
CAS:7517-36-4ChemIDplus
CAS:7517-36-4NIST Chemistry WebBook
Citations