HEXOESTROL
Hexoestrol
CAS: 84-16-2
Molecular Formula: C18H22O2
HEXOESTROL - Names and Identifiers
| Name | Hexoestrol |
| Synonyms | Hexoestrol MESO-HEXESTROL Hexestrol(Bibenzyl) Hexestrol solution,100ppm Dihydrodiethylstilbestrol Hexanoestrol Solution, 100ppm 3,4-Bis(p-hydroxyphenyl)hexane 4,4'-(hexane-3,4-diyl)diphenol 4,4'-(1,2-Diethylethylene)diphenol 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-phenol (R*,S*)-4,4'-(1,2-diethylethylene)bis(phenol) 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-,(r*,s*)-pheno Phenol,4,4'-[(1R,2S)-1,2-diethyl-1,2-ethanediyl]bis-, rel- |
| CAS | 84-16-2 |
| EINECS | 201-518-1 |
| InChI | InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3 |
HEXOESTROL - Physico-chemical Properties
| Molecular Formula | C18H22O2 |
| Molar Mass | 270.37 |
| Density | 1.093 |
| Melting Point | 186 °C |
| Boling Point | 353.48°C (rough estimate) |
| Solubility | Easily soluble in ether, soluble in acetone, ethanol, methanol, vegetable oil and alkali solution, slightly soluble in benzene and chloroform, almost insoluble in water and dilute mineral acid |
| Appearance | Colorless crystal |
| Color | White to Almost white |
| Merck | 14,4701 |
| BRN | 3209460 |
| pKa | 9.80±0.26(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Sensitive | Sensitive to light |
| Refractive Index | 1.4800 (estimate) |
| MDL | MFCD00068996 |
| Physical and Chemical Properties | Colorless needle-like crystals. Mp185-188. Insoluble in water and dilute inorganic acid, slightly soluble in benzene and chloroform, soluble in methanol, ethanol, acetone, vegetable oil and alkali solution, soluble in ether. Low toxicity, LD50 (mouse, oral) 1000 mg/kg. |
| Use | Used as a hormone drug |
| In vitro study | Hexestrol binds to ERα and ERβ with EC50 of 0.07 nM and 0.175 nM, respectively. Hexestrol inhibits AKR1B13 activity with an IC50 of 3.2 μm. Hexestrol inhibits the activity of d-galactose dehydrogenase in Streptococcus thermophilus 1-dehydrogenase with an IC50 of 0.063 mM. Hexestrol inhibited the dehydrogenase activity of AKR1C20 with an IC50 value of 2.7 μm for 10 μm 4-androstene-3α-o1-17-one. Hexestrol inhibits 17HSD5 with an IC50 of 30 μm and inhibits TBER1 with an IC50 of 0.8 μm. Hexestrol reacts with DNA through catechol quinone and is therefore a carcinogen. |
| In vivo study | Hexestrol(6 mg/kg, I. p.) administration may reduce ovulation in mice showing smaller ovaries and reduced corpus luteum with oocytes. |
HEXOESTROL - Risk and Safety
| Hazard Symbols | T - Toxic |
| Risk Codes | 45 - May cause cancer |
| Safety Description | S53 - Avoid exposure - obtain special instructions before use. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) |
| WGK Germany | 2 |
| RTECS | SL0560850 |
HEXOESTROL - Reference
| Reference Show more | 1. Luo Wenjing, Liang yuan, Zhou Zhiming, et al. Determination of 20 female hormones in health foods by high performance liquid chromatography-tandem mass spectrometry [J]. Stoichiometry for chemical analysis, 2019(3). 2. [IF = 4.616] Lixia Lu et al."Establishment of an immune filtration strip for the detection of 17β-estradiol based on the photothermal effect of black phosphate." Analyst. 2019 Nov;144(22):6647-6652 |
HEXOESTROL - Introduction
Soluble in ether, soluble in acetone, ethanol, methanol, vegetable oil and alkali solution, slightly soluble in benzene and chloroform, almost insoluble in water and dilute mineral acid. Low toxicity, half lethal dose (mice, oral) 1000mg/kg. There is a possibility of cancer. It's irritating.
Last Update：2022-10-16 17:29:17
HEXOESTROL - Reference Information
| biological activity | Hexestrol (Bibenzyl) binds to ERα and ERβ with EC50 of 0.07 nM and 0.175 nM, respectively. |
| Target | Value |
| ERα | 0.07 nM(EC50) |
| ERβ | 0.175 nM(EC50) |
| Use | biochemical research, synthetic estrogen substitute. |
| production method | addition of 1-methoxy-4-propenyl benzene to hydrogen bromide, reduction condensation of iron, prepared by demethylation of hydrogen iodide. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 20:52:54
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