350820-16-5

Basic information

• Product Name: ESTRONE-2,4-D2
• Synonyms: ESTRONE-2,4-D2
• CAS NO: 350820-16-5
• Molecular Formula: C18H20D2O2
• Molecular Weight: 272.38
• Product Categories: Steroids & Hormones - 13C & 2H
• Mol File: 350820-16-5.mol

Chemical Properties

• Appearance: /
• Storage Temp.: Refrigerator
• Solubility: Chloroform (Slightly, Sonicated), Ethanol (Slightly, Sonicated) Methanol (Slight
• CAS DataBase Reference: ESTRONE-2,4-D2(CAS DataBase Reference)
• NIST Chemistry Reference: ESTRONE-2,4-D2(350820-16-5)
• EPA Substance Registry System: ESTRONE-2,4-D2(350820-16-5)

Safety Data

• Hazardous Substances Data: 350820-16-5(Hazardous Substances Data)

Usage

Uses

1. Used in Research Applications:
ESTRONE-2,4-D2 is used as an internal standard for the quantification of estrone in research settings. It aids in the accurate measurement of estrone levels by GCor LC-MS, ensuring reliable and consistent results in various scientific studies.
2. Used in Environmental Applications:
ESTRONE-2,4-D2 has the potential to be utilized as a wetland substrate for the removal of pharmaceutical and personal care products from contaminated water. Its application in this context can contribute to the development of effective water treatment solutions and the reduction of environmental pollution caused by these contaminants.
3. Used in Pharmaceutical and Personal Care Products Analysis:
ESTRONE-2,4-D2 can be employed as a reference compound in the analysis and detection of pharmaceutical and personal care products in various environmental samples. Its use in this context can help improve the accuracy and reliability of analytical methods, leading to better understanding and management of these contaminants in the environment.

Upstream product

• 84965-71-9 <2,4,6,6,7,15,16,17α-²H₈>estradiol 
• 56588-58-0 16,16-di-deuterium-estra-1,3,5⁽¹⁰⁾-triene-17-one 
• 53-16-7 Estrone 
• 21003-02-1 3-hydroxy-2-(1',1'-dimethylethyl)estra-1,3,5⁽¹⁰⁾-trien-17-one 
• 84965-69-5 <15,16,17α-²H₃>-6-ketoestradiol-3,17β-diacetate 
• 84965-68-4 <15,16,17α-²H₃>estradiol-3,17β-diacetate 
• 84965-70-8 <2,4,6,15,16,17α-²H₆>-6-dehydroestradiol 
• 84965-67-3 <15,16,17α-²H₃>estradiol 
• 3563-25-5 3-hydroxyestra-1,3,5⁽¹⁰⁾,15-tetraen-17-one 

Relevant articles and documents

Estrone and estradiol metabolism in vivo in human breast cysts

Fibrocystic disease of the breast manifesting palpable cysts express breast cyst fluids frequently containing estrogen sulfates at concentrations far exceeding those found in sera of the patient. The study explored the potential of the breast cyst to synthesize some of these estrogen sulfates. Deuterated estrone and estradiol were synthesized and either (estradiol, 4 cases or estrone, 2 cases) was injected into a cyst. The cyst was aspirated at approximately 0, 4 and 8 h, the target being 1 ml, 50% and complete aspiration respectively. Metabolites were purified sequentially by ether extraction, enzymatic hydrolysis of estrogen conjugates, chromatography on Sephadex LH 20 and identified by gas chromatography linked to mass spectrometry. The unconjugated fraction isolated from the ether extract was subjected to the same purification and detection scheme. Among the conjugates, deuterated estrone sulfate was the major metabolite of either precursor in all studies, while estradiol sulfate was not detected in any of the 6 experiments. The sulfate fractions also yielded traces of 16α-hydroxyestrone (2 studies), 4-hydroxyestrone (4 studies) and 2-hydroxyestrone (1 study). In the unconjugated fraction, one study with deuterated estradiol, 4- hydroxyestrone was obtained. In one study with deuterated estrone, traces of 2-hydroxyestrone and 16α- hydroxyestrone were obtained. These novel data are significant because patients with fibrocystic disease are at slightly elevated risk for developing breast cancer and 16α-hydroxyestrone and 4- hydroxyestrone are reported carcinogens. (C) 2000 Elsevier Science Inc.

Regioselective deuterium labeling of estrone and catechol estrogen metabolites

Increased exposure to estrogens and estrogen metabolites is linked with increased rates of breast, ovarian and other human cancers. Metabolism of estrogen can led to formation of electrophilic o-quinones capable of binding to DNA. In order to gain insight into the mechanism of estrogen-induced DNA damage, estrone and catechol estrogens derived from estrone, have been regioselectively labeled with deuterium at the 1-position. Estrone-1-d, estrone-1,2,4-d3, 4-hydroxyestrone-1-d and 2-hydroxyestrone-1-d have been synthesized with or without deuteriums at the 16-position. The key labeling step involves deuterated trifluoroacetic acid exchange catalyzed by t-butyl alcohol. This economical, straightforward labeling technique makes available a range of estrone compounds containing deuterium at the 1-position.

Expedient microwave deuteration of estrone in CF3COOD

A rapid and efficient deuteration procedure was developed for estrone. Irradiation of estrone in CF3COOD in a microwave oven gave [2,4,16,16-2H4]-estrone in 95% yield. Ultrasound and CF3COOD reflux deuterations of estrone were also studied.