| Size | Price | Stock | Qty |
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| 100mg |
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| 250mg |
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| 500mg |
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| Other Sizes |
| Targets |
The molecular target of this compound is the mercapturic acid pathway, a key phase II detoxification mechanism. As a biomarker, it reflects the metabolic processing of xenobiotics through glutathione S-transferase-mediated conjugation, followed by gamma-glutamyl transpeptidase, dipeptidase, and N-acetyltransferase activities. It indicates exposure to benzene and serves as an indicator of body detoxification processes.
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| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
In vitro studies demonstrate that phenylmercapturic acid is produced in hepatocytes incubated with benzene or other aromatic compounds via glutathione conjugation of reactive metabolites. The compound is stable and accumulates in culture medium, allowing quantification of metabolic activation and detoxification capacity in biochemical assays and cell-based metabolism studies. |
| ln Vivo |
In vivo studies show that urinary DL-phenylmercapturic acid is a sensitive and specific biomarker for low-level benzene exposure in humans and animals. After exposure to benzene (1-10 ppm), urinary levels increase dose-dependently and correlate with airborne benzene concentrations, making it useful for occupational exposure monitoring and environmental risk assessment in epidemiological studies.
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| Enzyme Assay |
Cell-free enzyme assays for mercapturic acid pathway use purified glutathione S-transferase (GST). Enzyme is incubated with benzene oxide or other electrophilic substrates (10-500 uM), glutathione (1-5 mM), and varying compound concentrations in phosphate buffer (pH 6.5-7.5, 37degC for 15-60 minutes). Conjugate formation is monitored by HPLC or spectrophotometry at 340 nm using CDNB as substrate.
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| Cell Assay |
Cell-based assays for mercapturic acid production use primary human hepatocytes or HepG2 cells. Cells are incubated with benzene or aromatic compounds (1-1000 uM) for 2-24 hours, then lysed or culture medium collected. Phenylmercapturic acid and other mercapturates are extracted with organic solvent and quantified by LC-MS/MS to assess metabolic activation capacity and cytotoxicity.
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| Animal Protocol |
Animal studies for phenylmercapturic acid are conducted in Sprague-Dawley rats or CD-1 mice for toxicokinetics. Animals receive benzene (50-500 mg/kg) by oral gavage or inhalation exposure for 1-6 hours. Urine collected over 0-72 hours is analyzed for phenylmercapturic acid by LC-MS/MS to determine detoxification capacity, elimination kinetics, and species differences in benzene metabolism.
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| Toxicity/Toxicokinetics |
Toxicological evaluation of phenylmercapturic acid itself shows low acute toxicity, as it is a detoxification end product. However, as a biomarker, elevated urinary levels indicate significant benzene exposure, which is associated with hematotoxicity, bone marrow suppression, and increased leukemia risk (particularly acute myeloid leukemia) in humans with chronic high-level benzene exposure.
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| References |
[1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-807.
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| Additional Infomation |
S-phenylthiouric acid is an N-acyl amino acid.
See also: N-acetyl-S-phenyl-L-cysteine (note moved to). This compound has molecular formula C11H13NO3S and molecular weight 239.29, with melting point 155.0-158.0degC. It appears as a white to light yellow powder. Stability is good at room temperature. This cysteine derivative is used as a reference standard for biomarker quantification in toxicological studies, providing insights into detoxification processes and health risks from environmental aromatic hydrocarbon exposure. For research use only. |
| Molecular Formula |
C11H13NO3S
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|---|---|
| Molecular Weight |
239.29
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| Exact Mass |
239.062
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| CAS # |
20640-68-0
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| Related CAS # |
DL-Phenylmercapturic acid-d2;DL-Phenylmercapturic acid-d5
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| PubChem CID |
95526
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| Appearance |
White to off-white solid powder
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| Density |
1.28g/cm3
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| Boiling Point |
494.5ºC at 760 mmHg
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| Melting Point |
155ºC
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| Flash Point |
252.9ºC
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| Vapour Pressure |
1.35E-10mmHg at 25°C
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| Index of Refraction |
1.594
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| LogP |
1.758
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
16
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| Complexity |
252
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
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| InChi Key |
CICOZWHZVMOPJS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
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| Chemical Name |
2-acetamido-3-phenylsulfanylpropanoic 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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.1790 mL | 20.8951 mL | 41.7903 mL | |
| 5 mM | 0.8358 mL | 4.1790 mL | 8.3581 mL | |
| 10 mM | 0.4179 mL | 2.0895 mL | 4.1790 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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