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| Other Sizes |
| Targets |
The primary targets of 3-Phenoxybenzoic acid include macrophages, where it inhibits phagocytic ability. The compound also targets pathways involved in immunotoxicity and oxidative stress. As a metabolite of pyrethroid insecticides, it may interact with various physiological pathways. It also exhibits activity in the ER agonist pathway. These targets make it relevant for toxicology and environmental health research.
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|---|---|
| ln Vitro |
In vitro, 3-Phenoxybenzoic acid induces immunotoxicity and oxidative stress. It inhibits the phagocytic ability of macrophages. The compound is studied in vitro to understand the toxicological effects of pyrethroid insecticide metabolites on immune function and oxidative stress. It also demonstrates activity in the ER agonist pathway. These in vitro activities support its use in toxicology, immunology, and environmental health research.
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| ln Vivo |
In vivo, 3-Phenoxybenzoic acid is a human xenobiotic metabolite of pyrethroid insecticides. It is used as a biomarker for pyrethroid exposure in humans. The compound's immunotoxic and oxidative stress effects observed in vitro suggest potential in vivo effects following insecticide exposure. However, detailed in vivo data are limited. Further studies are needed to fully characterize its effects in animal models and human populations.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 3-Phenoxybenzoic acid include ER agonist pathway activity assays. The compound is incubated with receptor preparations at concentrations ranging from 0.1-1000 μM, and receptor activation is measured using reporter gene assays or radioligand binding. Macrophage phagocytosis assays are conducted using fluorescently labeled particles, with compound concentrations ranging from 0.1-1000 μM. Oxidative stress is measured using ROS detection assays. Immunotoxicity is assessed by measuring cytokine production. All assays include appropriate controls.
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| Cell Assay |
In vitro cell-based assays for 3-Phenoxybenzoic acid are conducted using macrophages or other immune cells. Cells are treated with compound concentrations ranging from 0.1-1000 μM for 24-72 hours. Phagocytic ability is assessed using fluorescent or colorimetric phagocytosis assays. ROS production is measured using fluorescent probes. Inflammatory cytokine production is assessed by ELISA. Cell viability is assessed using MTT assays. ER activity is assessed using reporter cell lines. Experiments include vehicle controls and positive controls.
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| Animal Protocol |
In vivo animal studies with 3-Phenoxybenzoic acid are limited, as the compound is primarily a metabolite used as a biomarker. Toxicological studies may be conducted in rodent models exposed to pyrethroid insecticides, with 3-PBA measured as a metabolite. Immunotoxicity and oxidative stress markers are assessed in blood and tissues. Each group consists of 6-10 animals with appropriate controls. Data are analyzed using standard statistical methods.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
The known metabolites of 3-phenoxybenzoic acid include 3-phenoxybenzoylglycine and 3-phenoxybenzoic acid glucuronide. Pharmacokinetic properties of 3-Phenoxybenzoic acid include its formation as a metabolite of pyrethroid insecticides. As a small, polar molecule (MW 214.22), it is excreted in urine and can be measured as a biomarker of pyrethroid exposure. The compound has known human metabolites including 3-phenoxybenzoylglycine. Elimination occurs primarily via renal excretion. Its pharmacokinetics are influenced by the parent insecticide's metabolism and renal function. |
| Toxicity/Toxicokinetics |
Toxicological data for 3-Phenoxybenzoic acid indicate that it induces immunotoxicity and oxidative stress. It inhibits macrophage phagocytic ability. As a metabolite of pyrethroid insecticides, its toxicological effects are relevant for assessing insecticide exposure risks. Comprehensive toxicological studies have been conducted as part of pyrethroid safety evaluations. As with all research chemicals, appropriate safety precautions should be taken during handling.
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| Additional Infomation |
3-Phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is located at the meta position of the carboxyl group. It is a metabolite of pyrethroid insecticides. It is a heterologous metabolite in both humans and marine organisms.
3-Phenoxybenzoic acid (3-PBA) is a metabolite of pyrethroid insecticides and a human xenobiotic metabolite. It induces immunotoxicity and oxidative stress and inhibits macrophage phagocytic ability. The compound is used as a biomarker for pyrethroid exposure in humans and is studied in toxicology and environmental health research. It also exhibits ER agonist activity. Not approved for therapeutic use; intended for research and analytical purposes. |
| Molecular Formula |
C₁₃H₁₀O₃
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|---|---|
| Molecular Weight |
214.22
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| Exact Mass |
214.062
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| CAS # |
3739-38-6
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| Related CAS # |
3-Phenoxybenzoic acid-13C6;1793055-05-6
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| PubChem CID |
19539
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
372.9±25.0 °C at 760 mmHg
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| Melting Point |
147-149 °C(lit.)
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| Flash Point |
145.7±16.7 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.608
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| LogP |
3.91
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
16
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| Complexity |
233
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
NXTDJHZGHOFSQG-UHFFFAOYSA-N
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| InChi Code |
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)
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| Chemical Name |
3-phenoxybenzoic acid
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| Synonyms |
3Phenoxybenzoic acid; 3 Phenoxybenzoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~25 mg/mL (~116.70 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6681 mL | 23.3405 mL | 46.6810 mL | |
| 5 mM | 0.9336 mL | 4.6681 mL | 9.3362 mL | |
| 10 mM | 0.4668 mL | 2.3340 mL | 4.6681 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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