3-phenoxybenzoic acid

Synonyms: "m-phenoxybenzoic acid", "3-carboxydiphenyl ether"

Source: 3-phenoxybenzoic acid is a metabolite of pyrethroid pesticides.

Identifiers:

IUPAC Name: 3-phenoxybenzoic acid
CAS Number: 3739-38-6
PubChem ID: 19539
InChiKey: NXTDJHZGHOFSQG-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O

Structural Properties:

Molecular Formula: C₁₃H₁₀O₃
Molecular Weight: 214.217

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 16

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3D structure (.sdf)
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Du G, Shen O, Sun H, Fei J, Lu C, Song L, Xia Y, Wang S, Wang X. 2010. Assessing hormone receptor activities of pyrethroid insecticides and their metabolites in reporter gene assays. Toxicol Sci 116(1):58-66.