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3-Phenoxybenzoic acid

CAT: 0804-HY-W014225-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W014225-01Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
3-Phenoxybenzoic acid is the metabolite of pyrethroid insecticides. 3-Phenoxybenzoic acid induces immunotoxicity and oxidative stress, and inhibits the phagocytic ability of macrophages[1].
CAS Number
3739-38-6
Product Name Alternative
3-PBA
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Drug Metabolite; Reactive Oxygen Species (ROS)
Type
Natural Products
Related Pathways
Apoptosis; Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/3-phenoxybenzoic-acid.html
Purity
99.81
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(O)C1=CC=CC(OC2=CC=CC=C2)=C1
Molecular Formula
C13H10O3
Molecular Weight
214.22
Precautions
H302, H315, H319, H335
References & Citations
[1]Wang X, et al., β-Cypermethrin and its metabolite 3-phenoxybenzoic acid exhibit immunotoxicity in murine macrophages. Acta Biochim Biophys Sin (Shanghai) . 2017 Dec 1;49 (12) :1083-1091.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-Phenoxybenzoic acid

3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.

CAS Number3739-38-6
PubChem CID19539
IUPAC Name3-phenoxybenzoic acid
Molecular FormulaC13H10O3
Molecular Weight214.22
XLogP3.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity233
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Phenoxybenzoic acid
CAS: 3739-38-6
CID: 19539
Formula: C13H10O3
MW: 214.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.22
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass214.062994177
Monoisotopic Mass214.062994177
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity233
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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