monobenzyl phthalate

Synonyms: "mono-benzyl phthalate", "benzyl hydrogen phthalate", "phthalic acid monobenzyl ester", "mono-n-benzyl phthalate", "phthalicacidmonobenzylester", "1,2-benzenedicarboxylic acid, mono(phenylmethyl) ester"

Source: monobenzyl phthalate is the preferred metabolite of the plasticizer benzylbutyl phthalate.

Identifiers:

IUPAC Name: 2-phenylmethoxycarbonylbenzoic acid
CAS Number: 2528-16-7
PubChem ID: 31736
InChiKey: XIKIUQUXDNHBFR-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O

Structural Properties:

Molecular Formula: C₁₅H₁₂O₄
Molecular Weight: 256.253

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 19

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Hurst CH, Waxman DJ. 2003. Activation of PPARalpha and PPARgamma by environmental phthalate monoesters. Toxicol Sci 74(2):297-308.

Lampen A, Zimnik S, Nau H. 2003. Teratogenic phthalate esters and metabolites activate the nuclear receptors PPARs and induce differentiation of F9 cells. Toxicol Appl Pharmacol 188(1):14-23, DOI: 10.1016/S0041-008X(03)00014-0.