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| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
As a deuterated analog of Estrone, Estrone-d2-1 is expected to bind to the same molecular targets as the parent compound. Estrone primarily acts through estrogen receptors (ERα and ERβ), which are nuclear transcription factors that regulate gene expression in response to estrogenic signals. The compound is used as an internal standard in assays to study estrogen receptor binding and hormone-related pathways.
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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].
Estrone itself is involved in the regulation of various physiological processes, including reproductive health, bone density, and cardiovascular function. As an isotope-labeled compound, Estrone-d2-1 does not exhibit intrinsic pharmacological activity beyond that of Estrone but serves as a tracer in vitro to study estrogen metabolism, receptor interactions, and signaling pathways in cell-based systems. |
| ln Vivo |
Estrone-d2-1 is primarily used as a tracer for in vivo pharmacokinetic and metabolic studies. The deuterium label allows researchers to track the distribution, metabolism, and excretion of Estrone in animal models. Estrone itself is involved in the regulation of various physiological processes, including reproductive health and bone density. The compound is administered to study hormone metabolism and its effects on target tissues.
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| Enzyme Assay |
The compound is used as an internal standard in receptor-binding assays. Typical protocols involve incubating the deuterated compound with estrogen receptor preparations in buffer systems, followed by separation of bound and free ligand using methods such as filtration or centrifugation. The amount of bound Estrone-d2-1 is then quantified by mass spectrometry to determine binding affinity and kinetics.
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| Cell Assay |
In vitro cell-based assays using Estrone-d2-1 involve culturing estrogen-responsive cell lines (such as MCF-7 breast cancer cells) in hormone-depleted medium, followed by treatment with the deuterated compound. Cells are incubated for specified time points, and the intracellular concentration and metabolism of the compound are analyzed by LC-MS/MS. Cell viability, proliferation, and estrogen-responsive gene expression can also be assessed.
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| Animal Protocol |
In vivo animal studies typically involve administration of Estrone-d2-1 to rodents via oral gavage, intravenous injection, or subcutaneous implantation. Blood samples are collected at various time points post-administration, and tissues are harvested for analysis. The deuterium-labeled compound allows for precise quantification of Estrone and its metabolites in plasma and tissues using mass spectrometry.
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| ADME/Pharmacokinetics |
Estrone-d2-1 is expected to exhibit pharmacokinetic properties similar to those of unlabeled Estrone, with the deuterium label providing a distinct mass shift for analytical detection. Estrone is rapidly absorbed and extensively metabolized in the liver. The compound is primarily excreted in urine as sulfate and glucuronide conjugates. The deuterium label does not significantly alter the physicochemical properties of the molecule.
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| Toxicity/Toxicokinetics |
Toxicological data specific to Estrone-d2-1 are not available; however, the compound is expected to have a toxicity profile similar to that of Estrone. Estrone is generally well-tolerated at physiological concentrations, but elevated levels have been associated with estrogen-related adverse effects. As a stable isotope-labeled compound, Estrone-d2-1 is used in research applications and is not intended for therapeutic use.
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| References |
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| Additional Infomation |
Estrone-d2-1 is a stable isotope-labeled compound used primarily as an internal standard in analytical chemistry and mass spectrometry. It is not a therapeutic drug but a research tool for studying estrogen metabolism and pharmacokinetics. The deuterium labeling provides enhanced stability and allows for precise quantification in complex biological matrices. The compound is typically stored at -20°C and is stable for extended periods under recommended conditions.
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| Molecular Formula |
C18H22O2
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|---|---|
| Molecular Weight |
270.36608
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| Exact Mass |
272.174
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| CAS # |
56588-58-0
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| Related CAS # |
Estrone;53-16-7
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| PubChem CID |
22967916
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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 |
445.2±45.0 °C at 760 mmHg
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| Flash Point |
189.7±21.3 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.587
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| LogP |
3.69
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
20
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| Complexity |
418
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| Defined Atom Stereocenter Count |
4
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| SMILES |
[2H]C1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O)[2H]
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| InChi Key |
DNXHEGUUPJUMQT-XIMAIENTSA-N
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| InChi Code |
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i7D2
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| Chemical Name |
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
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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 | 3.6986 mL | 18.4932 mL | 36.9864 mL | |
| 5 mM | 0.7397 mL | 3.6986 mL | 7.3973 mL | |
| 10 mM | 0.3699 mL | 1.8493 mL | 3.6986 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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