| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Monoisobutyl phthalic acid-d4 has no pharmacological target. The unlabeled monoisobutyl phthalate is not a drug but a xenobiotic metabolite (a phthalate ester). It does not interact with specific receptors to exert a therapeutic effect. Instead, it is a biomarker of human exposure to the plasticizer DiBP. Research focuses on its potential as an endocrine disruptor, which may involve interaction with nuclear receptors like PPARs, but this is an off-target toxicological effect.
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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].
Monoisobutyl phthalate is not a pharmacologically active compound. In vitro studies focus on its toxicological properties, investigating its ability to activate peroxisome proliferator-activated receptors (PPARs), interfere with testosterone biosynthesis in Leydig cells, or cause oxidative stress in cell cultures. It is a tool used to study the mechanisms of phthalate toxicity and endocrine disruption, not to measure a therapeutic effect. |
| ln Vivo |
In vivo, monoisobutyl phthalate is a secondary metabolite. Its presence is a marker of exposure to the parent plasticizer. The unlabeled compound has been studied in animal models for its reproductive and developmental toxicity, causing effects such as altered anogenital distance in male offspring. It is not a therapeutic agent; rather, the d4-labeled version is a critical tool for accurately measuring its concentration in these types of toxicological studies.
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| Enzyme Assay |
Monoisobutyl phthalic acid-d4 is used as an internal standard for quantitative bioanalysis. For in vitro assays, a stock solution is prepared in an organic solvent like methanol. A fixed amount of the labeled standard is spiked into the biological sample (e.g., plasma, urine, cell culture media) before extraction. After sample preparation (e.g., liquid-liquid extraction or solid-phase extraction), the sample is analyzed by GC-MS or LC-MS. The signal ratio of the analyte to the internal standard is used for quantification.
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| Cell Assay |
For in vitro cellular experiments, Monoisobutyl phthalic acid-d4 is not used as a treatment but as an analytical standard. After exposing cells to the unlabeled monoisobutyl phthalate or its parent compound DiBP, the culture media and cell lysates are collected. The labeled standard is added to these samples at a fixed concentration before sample preparation. This allows researchers to accurately quantify the amount of the metabolite that was taken up or produced by the cells during the experiment.
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| Animal Protocol |
For in vivo animal experiments, the d4-labeled compound can be administered as a tracer to study the metabolism and disposition of phthalate esters. For example, a known dose of Monoisobutyl phthalic acid-d4 could be given orally to a rat. Blood, urine, and feces would be collected over time and analyzed by LC-MS. The data would provide pharmacokinetic parameters for this metabolite itself, such as its absorption, half-life, and route of excretion.
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| ADME/Pharmacokinetics |
Monoisobutyl phthalic acid-d4 has the same ADME properties as its unlabeled form. As a small, polar aromatic carboxylic acid, it is expected to be rapidly absorbed. It is primarily a metabolite, not a parent compound, so its presence in the body reflects the metabolic breakdown of DiBP. Its half-life is relatively short, on the order of hours, and it is efficiently cleared from the body via renal excretion in urine, either unchanged or after undergoing Phase II conjugation (e.g., glucuronidation).
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| Toxicity/Toxicokinetics |
The unlabeled monoisobutyl phthalate is not a pharmaceutical but a toxic industrial chemical metabolite. Its toxicological profile is an area of active research. Studies in animals have linked it to reproductive and developmental toxicities. As a general chemical, it can be a skin, eye, and respiratory tract irritant. However, as a labeled internal standard, it is used in very small, analytical-scale quantities (micrograms to milligrams), which are well below levels associated with toxic effects.
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| References |
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| Additional Infomation |
Monoisobutyl phthalic acid-d4 is not a drug but a stable isotope-labeled research standard. It is used exclusively in analytical chemistry applications for the detection and quantification of human and animal exposure to phthalate plasticizers. It is an essential tool for environmental health and safety monitoring, helping to precisely measure these metabolites in studies on the toxicokinetics and potential health risks associated with phthalate exposure.
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| Molecular Formula |
C12H10D4O4
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|---|---|
| Molecular Weight |
226.26
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| Exact Mass |
226.114
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| CAS # |
1219802-26-2
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| Related CAS # |
Monoisobutyl phthalic acid;30833-53-5
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| PubChem CID |
71750803
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| Appearance |
White to off-white solid powder
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| LogP |
2.197
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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 |
16
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| Complexity |
260
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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)OCC(C)C)[2H])[2H]
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| InChi Key |
RZJSUWQGFCHNFS-LNFUJOGGSA-N
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| InChi Code |
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/i3D,4D,5D,6D
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| Chemical Name |
2,3,4,5-tetradeuterio-6-(2-methylpropoxycarbonyl)benzoic 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 (~442.0 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.05 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (11.05 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (11.05 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.4197 mL | 22.0985 mL | 44.1969 mL | |
| 5 mM | 0.8839 mL | 4.4197 mL | 8.8394 mL | |
| 10 mM | 0.4420 mL | 2.2098 mL | 4.4197 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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