mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607)

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ChEBI Name	mono(2-ethyl-5-hydroxyhexyl) phthalate

ChEBI ID	CHEBI:132607

Definition	A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol

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

Supplier Information

Download	Molfile XML SDF

Formula

C16H22O5

Net Charge

Average Mass

294.343

Monoisotopic Mass

294.14672

InChI

InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

InChIKey

RYPQSGURZSTFSX-UHFFFAOYSA-N

SMILES

C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)O)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 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(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) has role human urinary metabolite (CHEBI:84087) mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) has role human xenobiotic metabolite (CHEBI:76967) mono(2-ethyl-5-hydroxyhexyl) phthalate (CHEBI:132607) is a phthalic acid monoester (CHEBI:132610)

IUPAC Name

2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}benzoic acid

Synonyms	Sources
1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-hydroxyhexyl) ester	ChemIDplus
Mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate	ChemIDplus
phthalic acid mono(2-ethyl-5-hydroxyhexyl) ester	ChEBI

Last Modified

16 July 2016