monopentyl phthalate (CHEBI:132578)

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ChEBI Name	monopentyl phthalate

ChEBI ID	CHEBI:132578

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

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

Supplier Information

Download	Molfile XML SDF

Formula

C13H16O4

Net Charge

Average Mass

236.264

Monoisotopic Mass

236.10486

InChI

InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

InChIKey

FPGPRAKRYDSZAW-UHFFFAOYSA-N

SMILES

C1(=CC=CC=C1C(=O)OCCCCC)C(=O)O

Metabolite of Species	Details
Rattus norvegicus (NCBI:txid10116)	See: PubMed

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. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

Application(s):	anti-estrogen A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present. endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system (via phthalate ester )

ChEBI Ontology
Outgoing	monopentyl phthalate (CHEBI:132578) has functional parent pentan-1-ol (CHEBI:44884) monopentyl phthalate (CHEBI:132578) has role anti-estrogen (CHEBI:50751) monopentyl phthalate (CHEBI:132578) has role rat metabolite (CHEBI:86264) monopentyl phthalate (CHEBI:132578) has role xenobiotic metabolite (CHEBI:76206) monopentyl phthalate (CHEBI:132578) is a phthalic acid monoester (CHEBI:132610)

IUPAC Names

2-[(octyloxy)carbonyl]benzoic acid

2-[(pentyloxy)carbonyl]benzoic acid

Synonyms	Sources
1,2-Benzenedicarboxylic acid, monopentyl ester	ChemIDplus
mono-n-pentyl phthalate	ChEBI
monoamyl phthalate	ChEBI
phthalic acid monopentyl este	ChEBI

Last Modified

16 July 2016