Estron
Ketohydroxy-Estratriene
Grundinformationen
- CAS
53-16-7- Standard-SMILES
CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O- InChIKey
DNXHEGUUPJUMQT-CBZIJGRNSA-N- Summenformel
- C18H22O2
- Durchschnittliche Molmasse
- 270,4 g/mol
Überblick
3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is a steroid. It has a role as an estrogen.
Namen und Bezeichner
- Bevorzugter Name
- Ketohydroxy-Estratriene
- IUPAC
- 3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- Lokaler Name
- Estron
- Englischer Name
- Estrone
- Summenformel
- C18H22O2
- Molmasse
- 270.37
Namen und Synonyme
Menformon AE1;Oestrone1187829-63-5FollestrolMestronaqNSC9699Fem-O-GenKetohydroxy-EstratrieneST019426Delta1,3,5(10)-Estratrien-3-ol-17-one3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one
Weitere Namen anzeigen
EstronOESTRONE200-164-5EsteroneHiestrone1,3,5(10)-ESTRATRIEN-3-OL-17-ONEESTROL(8R,9S,13S,14S)-3-hydroxy-13-Methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-oneFOLLICULIN
3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17h-cyclopenta[a]phenanthren-17-one5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-2(7),3,5-trien-1 4-oneE(sub 1)FermidynFemestrone inj.NCGC00015423-03Follidrin (tablets)Duogen (Salt/Mix)
Datenbank-Bezeichner
- CAS
53-16-7- PubChem CID
- 698
- ChEMBL
CHEMBL756- ChEBI
CHEBI:95131
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 418
Physikochemische Eigenschaften
- Schmelzpunkt
- 258 · 258-260 °C(lit.)
- Siedepunkt
- 353.48 °C · 353.48°C (rough estimate)
- Dichte
- 1.236 · 1.2360
- Brechungsindex
- 165 ° · 165 ° (C=1, Dioxane)
- Flammpunkt
- 9 ℃ · 9℃
- storage temp.
- room temp
- Löslichkeit
- Chloroform (Slightly), Dioxane (Slightly), Ethanol (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder or Crystals
- pka
- 10.77 · pKa 10.77±0.02(H2O)(Approximate)
- Farbe
- White to almost white
- Wasserlöslichkeit
- 0.03 g/L · 0.03 g/L
- Merck
- 3708 · 3708
- BRN
- 1915077 · 1915077
- Henry's Law Constant
- 2.6 · 2.6×104 mol/(m3Pa) at 25℃, HSDB (2015)
- Major Application
- pharmaceuticalpharmaceutical small molecule
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 29335995
- RTECS-Nr.
- KG8575000
- risk_code
- 45-60-61-64-40-63-39/23/24/25-23/24/25-11
- hazard_code
- T,F
- safety_code
- 53-45-36/37-16
- Speicherklasse
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Giftige Stoffe Daten
- 53-16-7(Hazardous Substances Data)
- Hazard Classifications
- Carc. 2Lact.Repr. 1A
Chemie und Industrie
Anwendungen
BeschreibungEstrone is one of the three naturally occurring estrogens, the others being estradiol and estriol. Estrone is synthesized from androstenedione by the aromatase enzyme system in the ovaries and placenta, and is also synthesized from estradiol by 17-hydroxy steroid dehydrogenase in the liver.Serum concentrations of estrone in premenopausal women fluctuate according to the menstrual cycle and becomes the most predominant estrogen in postmenopausal women.The binding affinities of estrone to the estrogen receptors α and β are approximately 60% and 37% relative to estradiol.
VerwendenEstrone is a metabolite of 17β-Estradiol (E888000). During the metabolism, it is in rapid equilibrium with Estriol (E888960) and 17β-Estradiol (E888000) (1). Causes the feminization of male fish at human and animal waste sites (2). This compound is a contaminant of emerging concern (CECs). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA), environmental, and food contaminants.
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