CHEBI:132587 - monoisopropyl phthalate

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ChEBI Name monoisopropyl phthalate
ChEBI ID CHEBI:132587
Definition A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C11H12O4
Net Charge 0
Average Mass 208.211
Monoisotopic Mass 208.07356
InChI InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey CXJOEMLCEGZVPL-UHFFFAOYSA-N
SMILES C1(=CC=CC=C1C(=O)OC(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): 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing monoisopropyl phthalate (CHEBI:132587) has functional parent propan-2-ol (CHEBI:17824)
monoisopropyl phthalate (CHEBI:132587) has role anti-estrogen (CHEBI:50751)
monoisopropyl phthalate (CHEBI:132587) has role human xenobiotic metabolite (CHEBI:76967)
monoisopropyl phthalate (CHEBI:132587) is a isopropyl ester (CHEBI:35725)
monoisopropyl phthalate (CHEBI:132587) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name
2-{[(propan-2-yl)oxy]carbonyl}benzoic acid
Synonyms Sources
1,2-benzenedicarboxylic acid monoisopropyl ester ChEBI
1,2-Benzenedicarboxylic acid, 1-(1-methylethyl) ester ChemIDplus
1,2-Benzenedicarboxylic acid, mono(1-methylethyl) ester ChemIDplus
2-(isopropyloxycarbonyl)benzoic acid ChEBI
isoproyl hydrogen phthalate ChEBI
mono-2-propyl phthalate ChEBI
phthalic acid monoisopropyl ester ChEBI
Registry Numbers Types Sources
2105857 Reaxys Registry Number Reaxys
35118-50-4 CAS Registry Number ChemIDplus
35118-50-4 CAS Registry Number NIST Chemistry WebBook
Citation Waiting for Citations Type Source
12913283 PubMed citation Europe PMC
Last Modified
09 March 2018