mono(3-carboxypropyl) phthalate (CHEBI:132872)

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ChEBI Name	mono(3-carboxypropyl) phthalate

ChEBI ID	CHEBI:132872

Definition	A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid.

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

Supplier Information

Download	Molfile XML SDF

Formula

C12H12O6

Net Charge

Average Mass

252.221

Monoisotopic Mass

252.06339

InChI

InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

InChIKey

IYTPMLIWBZMBSL-UHFFFAOYSA-N

SMILES

C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=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 )

ChEBI Ontology
Outgoing	mono(3-carboxypropyl) phthalate (CHEBI:132872) has functional parent 4-hydroxybutyric acid (CHEBI:30830) mono(3-carboxypropyl) phthalate (CHEBI:132872) has role human urinary metabolite (CHEBI:84087) mono(3-carboxypropyl) phthalate (CHEBI:132872) has role human xenobiotic metabolite (CHEBI:76967) mono(3-carboxypropyl) phthalate (CHEBI:132872) is a dicarboxylic acid (CHEBI:35692) mono(3-carboxypropyl) phthalate (CHEBI:132872) is a phthalic acid monoester (CHEBI:132610)

IUPAC Name

2-[(3-carboxypropoxy)carbonyl]benzoic acid

Synonyms	Sources
mono-(3-carboxypropyl) phthalate	ChEBI
mono-3-carboxypropyl phthalate	ChEBI

Registry Number	Type	Source
11280114	Reaxys Registry Number	Reaxys

Last Modified

29 July 2016