| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| Other Sizes |
| Targets |
As a deuterium-labeled plasticizer, tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 does not have a specific biological target. Its non-deuterated form, acetyl tributyl citrate, is a citrate ester plasticizer used to impart flexibility to polymers. It does not exert direct pharmacological effects but may be released from plastic products and absorbed by the body. The compound is considered a safer alternative to phthalate plasticizers. The labeled compound serves as an analytical standard for quantifying acetyl tributyl citrate and its metabolites in biological and environmental samples.
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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].
The deuterated compound itself does not possess in vitro biological activity, as it is an analytical standard. Its non-deuterated form, acetyl tributyl citrate, is a plasticizer and not a pharmacologically active agent. In vitro studies on citrate esters are limited, but they are generally considered to have low cytotoxicity compared to phthalates. Acetyl tributyl citrate is used in pharmaceutical formulations as a plasticizer for enteric coatings and sustained-release matrices. The labeled compound is used to accurately quantify the plasticizer and its metabolites in biological matrices. |
| ln Vivo |
Tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 does not have in vivo biological activity and is not used for therapeutic purposes. Its non-deuterated form, acetyl tributyl citrate, is a plasticizer that can be absorbed after oral exposure and metabolized to citric acid and butanol. It is considered to have low toxicity and is approved for use in food contact materials and pharmaceutical applications. The labeled compound is used as an internal standard in toxicokinetic and biomonitoring studies to quantify exposure to the plasticizer.
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| Enzyme Assay |
In vitro assays for tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 focus on its use as an analytical standard rather than a receptor-binding agent. A standard protocol involves preparing a solution of the compound in an appropriate solvent (e.g., methanol or acetonitrile) and using it as an internal standard for LC-MS/MS analysis. The compound is added to samples (e.g., plasma, urine, or food extracts) before extraction and cleanup procedures. Quantification is performed by monitoring specific mass transitions for the labeled and unlabeled compounds. Quality control includes purity analysis (>98%) and calibration with standard solutions.
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| Cell Assay |
Cell-based experiments are not performed with tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3, as it is an analytical standard. The compound is used exclusively in analytical chemistry and toxicological research. When studying the biological effects of citrate ester plasticizers, non-labeled compounds are used in cell culture assays. The labeled compound is not evaluated in cellular systems.
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| Animal Protocol |
In vivo animal studies are not conducted with tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3. When toxicokinetic studies of plasticizers are performed in animals, the labeled compound may be used as an internal standard for the quantification of acetyl tributyl citrate in plasma, urine, and tissue samples. In typical protocols, animals are dosed with the plasticizer, and biological samples are collected at various time points. The labeled internal standard is added to the samples before LC-MS/MS analysis.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 are not characterized, as it is not a drug substance. Its non-deuterated form, acetyl tributyl citrate, is absorbed after oral exposure and hydrolyzed to citric acid and butanol, which are metabolized via normal metabolic pathways. The compound has low systemic toxicity and is excreted primarily in urine and feces. The labeled compound is used as an internal standard for pharmacokinetic and biomonitoring studies.
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| Toxicity/Toxicokinetics |
Toxicological data for tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 are not available, as it is an analytical standard. Acetyl tributyl citrate is generally recognized as safe (GRAS) for use in food contact materials and pharmaceutical applications. It has low acute toxicity and is not classified as a carcinogen or mutagen. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves and safety glasses.
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| References | |
| Additional Infomation |
Tributyl 2-acetoxypropane-1,2,3-tricarboxylate-d3 is a stable isotope-labeled internal standard used for the quantification of acetyl tributyl citrate in analytical and bioanalytical applications. It is also known as acetyl tributyl citrate-d3. The compound is used in analytical method development, quality control, and biomonitoring studies. Its mechanism of action is analytical—serving as an internal standard for mass spectrometry-based quantification of the plasticizer and its metabolites.
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| Molecular Formula |
C20H34O8
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|---|---|
| Molecular Weight |
405.49765253067
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| Exact Mass |
405.244
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| CAS # |
1794753-49-3
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| Related CAS # |
Acetyl tributyl citrate;77-90-7
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| PubChem CID |
71752690
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| Appearance |
Colorless to light yellow liquid
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| LogP |
3.3
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
19
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| Heavy Atom Count |
28
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| Complexity |
476
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])C(=O)OC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC
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| InChi Key |
QZCLKYGREBVARF-GKOSEXJESA-N
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| InChi Code |
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3/i4D3
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| Chemical Name |
tributyl 2-(2,2,2-trideuterioacetyl)oxypropane-1,2,3-tricarboxylate
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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 | 2.4661 mL | 12.3305 mL | 24.6609 mL | |
| 5 mM | 0.4932 mL | 2.4661 mL | 4.9322 mL | |
| 10 mM | 0.2466 mL | 1.2330 mL | 2.4661 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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