monoisononyl phthalate (CHEBI:132593)

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ChEBI Name	monoisononyl phthalate

ChEBI ID	CHEBI:132593

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

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

Supplier Information

Download	Molfile XML SDF

Formula

C17H24O4

Net Charge

Average Mass

292.371

Monoisotopic Mass

292.16746

InChI

InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)

InChIKey

RNCMBSSLYOAVRT-UHFFFAOYSA-N

SMILES

C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)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	monoisononyl phthalate (CHEBI:132593) has role human xenobiotic metabolite (CHEBI:76967) monoisononyl phthalate (CHEBI:132593) is a phthalic acid monoester (CHEBI:132610)

IUPAC Name

2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid

Synonyms	Sources
1,2-benzenedicarboxylic acid mono-7-methyloctyl ester	ChEBI
1,2-benzenedicarboxylic acid monoisononyl ester	ChEBI
1,2-Benzenedicarboxylic acid, 1-(7-methyloctyl) ester	ChEBI
1-(7-Methyloctyl) 1,2-benzenedicarboxylate	ChemIDplus
mono-7-methyloctyl phthalate	ChEBI
phthalic acid mono-7-methyloctyl ester	ChEBI
phthalic acid monoisononyl ester	ChEBI

Last Modified

16 July 2016