CHEBI:132612 - monobenzyl phthalate

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ChEBI Name monobenzyl phthalate ChEBI ID CHEBI:132612 Definition A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C15H12O4 Net Charge 0 Average Mass 256.254 Monoisotopic Mass 256.07356 InChI InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17) InChIKey XIKIUQUXDNHBFR-UHFFFAOYSA-N SMILES C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O 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): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. Application(s): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. 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 monobenzyl phthalate (CHEBI:132612) has functional parent benzyl alcohol (CHEBI:17987) monobenzyl phthalate (CHEBI:132612) has role xenobiotic metabolite (CHEBI:76206) monobenzyl phthalate (CHEBI:132612) has role xenoestrogen (CHEBI:76988) monobenzyl phthalate (CHEBI:132612) is a phthalic acid monoester (CHEBI:132610) IUPAC Name 2-[(benzyloxy)carbonyl]benzoic acid Synonyms Sources 1,2-benzenedicarboxylic acid, mono(phenylmethyl) ester NIST Chemistry WebBook benzene-1,2-dicarboxylic acid, mono(phenylmethyl) ester NIST Chemistry WebBook benzene-1,2-dicarboxylic acid, monobenzyl ester NIST Chemistry WebBook benzyl hydrogen phthalate NIST Chemistry WebBook MBeP ChEBI mono(phenylmethyl) 1,2-benzenedicarboxylate ChemIDplus mono-benzyl phthalate ChemIDplus o-(benzyloxycarbonyl)benzoic acid ChEBI Registry Numbers Types Sources 1884373 Reaxys Registry Number Reaxys 2528-16-7 CAS Registry Number NIST Chemistry WebBook 2528-16-7 CAS Registry Number ChemIDplus Citations Types Sources 12849851 PubMed citation Europe PMC 14555196 PubMed citation Europe PMC 26168976 PubMed citation Europe PMC 26586408 PubMed citation Europe PMC 26743198 PubMed citation Europe PMC 26878646 PubMed citation Europe PMC 8685916 PubMed citation Europe PMC 8888408 PubMed citation Europe PMC Last Modified 19 July 2016