monooctyl phthalate (CHEBI:132583)

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ChEBI Name	monooctyl phthalate

ChEBI ID	CHEBI:132583

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

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

Supplier Information

Download	Molfile XML SDF

Formula

C16H22O4

Net Charge

Average Mass

278.344

Monoisotopic Mass

278.15181

InChI

InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

InChIKey

PKIYFBICNICNGJ-UHFFFAOYSA-N

SMILES

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

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	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):	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	monooctyl phthalate (CHEBI:132583) has functional parent octan-1-ol (CHEBI:16188) monooctyl phthalate (CHEBI:132583) has role human xenobiotic metabolite (CHEBI:76967) monooctyl phthalate (CHEBI:132583) is a phthalic acid monoester (CHEBI:132610)

Synonyms	Sources
1,2-Benzenedicarboxylic acid, monooctyl ester	ChemIDplus
2-(Octyloxycarbonyl)benzoic acid	NIST Chemistry WebBook
Hydrogen octyl phthalate	ChemIDplus
mono-n-octyl phthalate	ChEBI
Octyl hydrogen phthalate	ChemIDplus
Phthalic acid, monooctyl ester	ChemIDplus
Phthalic acid, octyl ester	ChemIDplus

Last Modified

16 July 2016