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CHEBI:132611 - mono(5-carboxy-2-ethylpentyl) phthalate

ChEBI IDCHEBI:132611
ChEBI Namemono(5-carboxy-2-ethylpentyl) phthalate
Stars
DefinitionA phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate.
Last Modified16 July 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H20O6
Net Charge0
Average Mass308.330
Monoisotopic Mass308.12599
SMILESCCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXFGRNAPKLGXDGF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(5-carboxy-2-ethylpentyl) phthalate (CHEBI:132611) has role xenobiotic (CHEBI:35703)
mono(5-carboxy-2-ethylpentyl) phthalate (CHEBI:132611) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid
Synonyms  Source
1,2-benzenedicarboxylic acid, mono(5-carboxy-2-ethylpentyl) esterChemIDplus
2-ethyl-5-carboxypentyl phthalateChemIDplus
phthalic acid, mono(5-carboxy-2-ethylpentyl) esterChEBI
MECPPChEBI
Registry NumbersSources
CAS:40809-41-4ChemIDplus
Citations