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

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ChEBI Name	mono(5-carboxy-2-ethylpentyl) phthalate

ChEBI ID	CHEBI:132611

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C16H20O6

Net Charge

Average Mass

308.327

Monoisotopic Mass

308.12599

InChI

InChI=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)

InChIKey

XFGRNAPKLGXDGF-UHFFFAOYSA-N

SMILES

C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=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):	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(s):	endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system (via phthalate ester )

ChEBI Ontology
Outgoing	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	Sources
1,2-benzenedicarboxylic acid, mono(5-carboxy-2-ethylpentyl) ester	ChemIDplus
2-ethyl-5-carboxypentyl phthalate	ChemIDplus
MECPP	ChEBI
phthalic acid, mono(5-carboxy-2-ethylpentyl) ester	ChEBI

Registry Number	Type	Source
40809-41-4	CAS Registry Number	ChemIDplus

Last Modified

16 July 2016