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| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Monobenzyl phthalate-d4 does not have a specific pharmacological target as it is a stable isotope-labeled internal standard. Monobenzyl phthalate is a metabolite of phthalates and is used as a biomarker for phthalate exposure. The deuterated form is used as an internal standard in analytical chemistry for the quantification of monobenzyl phthalate and other phthalate metabolites in biological samples. Its "target" in research is as an analytical tool for studying phthalate metabolism and environmental exposure.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro activity of Monobenzyl phthalate-d4 is not evaluated as a bioactive compound. Its utility lies in its role as an internal standard for mass spectrometry-based quantification of phthalate metabolites. It is used in analytical method development to accurately measure levels of phthalate exposure in biological samples. Its "activity" is reflected in its performance as an analytical standard, providing accurate and precise quantification of phthalate metabolites in research and environmental monitoring. |
| ln Vivo |
In vivo, Monobenzyl phthalate-d4 is not administered as a therapeutic agent. It is used as an internal standard in research studies to quantify phthalate metabolites, including monobenzyl phthalate, in biological samples such as urine and blood. These studies assess phthalate exposure in human populations and its association with health outcomes. The deuterated compound ensures accurate measurement by compensating for matrix effects and variations in sample preparation and instrument performance.
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| Enzyme Assay |
In vitro enzyme assays with Monobenzyl phthalate-d4 typically involve using the compound as an internal standard in assays that measure the activity of enzymes involved in phthalate metabolism, such as esterases. The deuterated standard is added to samples to control for extraction efficiency and ionization suppression in mass spectrometry analysis. Standard protocols involve spiking samples with a known amount of the deuterated standard, processing the samples, and analyzing by LC-MS/MS.
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| Cell Assay |
Monobenzyl phthalate-d4 is not typically used in cell culture experiments as a bioactive compound. However, it may be employed as an internal standard in cell-based studies investigating phthalate metabolism or the effects of phthalates on cellular function. Cells are treated with phthalates or their metabolites, and the deuterated standard is used to quantify these compounds in cell lysates or culture media by LC-MS/MS. Its role is strictly analytical rather than biological.
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| Animal Protocol |
In vivo animal experiments with Monobenzyl phthalate-d4 typically involve using the compound as an internal standard in toxicokinetic studies of phthalates. Animals are exposed to phthalates, and blood, urine, and tissue samples are collected. The deuterated standard is added to samples to quantify phthalate metabolites, including monobenzyl phthalate, by LC-MS/MS. These studies provide data on the absorption, distribution, metabolism, and excretion of phthalates.
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| ADME/Pharmacokinetics |
The pharmacokinetic (PK) properties of Monobenzyl phthalate-d4 are relevant to its use as an internal standard. The deuterated compound has essentially identical physicochemical properties to the unlabeled monobenzyl phthalate, making it an ideal internal standard for PK studies of phthalate metabolism. It co-elutes with the analyte during chromatography and has similar ionization efficiency in mass spectrometry, allowing for accurate quantification. It is not a drug and its PK properties are studied only in the context of analytical method development.
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| Toxicity/Toxicokinetics |
Monobenzyl phthalate-d4 has a low toxicity profile consistent with its use as an analytical standard. The deuterium label does not introduce additional toxicity. As a phthalate metabolite, it is a marker of phthalate exposure rather than a toxic compound itself. Standard laboratory safety practices are sufficient for handling. It is not classified as a hazardous substance and is used in research applications including environmental and toxicological studies.
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| References | |
| Additional Infomation |
Monobenzyl phthalate-d4 is a research-grade deuterated compound used as an internal standard for the quantification of monobenzyl phthalate and other phthalate metabolites in analytical and environmental biochemistry research. It is a deuterium-labeled phthalate ester widely utilized in studies involving phthalate metabolism, environmental contamination, and toxicological assessments. The compound is not a drug and has no therapeutic indications. It is available for laboratory research use only as an analytical standard.
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| Molecular Formula |
C15H8D4O4
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|---|---|
| Molecular Weight |
260.28
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| Exact Mass |
256.074
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| CAS # |
478954-83-5
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| Related CAS # |
Monobenzyl phthalate;2528-16-7
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| PubChem CID |
71750778
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| Appearance |
White to off-white solid powder
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| Density |
1.223g/cm3
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| Boiling Point |
470.822ºC at 760 mmHg
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| Flash Point |
234.42ºC
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| Index of Refraction |
1.605
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| LogP |
2.741
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
19
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| Complexity |
320
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC2=CC=CC=C2)[2H])[2H]
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| InChi Key |
XIKIUQUXDNHBFR-DOGSKSIHSA-N
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| InChi Code |
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)/i4D,5D,8D,9D
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| Chemical Name |
2,3,4,5-tetradeuterio-6-phenylmethoxycarbonylbenzoic 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: 100 mg/mL (384.20 mM)
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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 | 3.8420 mL | 19.2101 mL | 38.4202 mL | |
| 5 mM | 0.7684 mL | 3.8420 mL | 7.6840 mL | |
| 10 mM | 0.3842 mL | 1.9210 mL | 3.8420 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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