3-Hydroxyoestra-1,3,5(10),7-tetraen-17-on

Dihydroequilenin · EQUILIN · EQUILINE · NSC 10971 · Equilin CRS · Equilin (25 mg) · 7-DEHYDROESTRONE · EQUILIN USP/EP/BP

https://huagongshe.com/de/chemical/223368

Molekülstruktur von 3-Hydroxyoestra-1,3,5(10),7-tetraen-17-on

Identifikatoren & physikalische Daten

CAS No.	474-86-2
Summenformel	C18H20O2
Durchschnittliche Molmasse	268,3 g/mol
Monoisotopische Masse	268,14632988 g/mol
SMILES	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey	WKRLQDKEXYKHJB-HFTRVMKXSA-N
PubChem CID	223368
ChEMBL	CHEMBL323533
ChEBI	CHEBI:42309
EC No.	207-488-6
DTXSID	DTXSID7047433
Lokaler Name	3-Hydroxyoestra-1,3,5(10),7-tetraen-17-on

Chemische & physikalische Eigenschaften

XLogP	2,9
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	0
Schwere Atome	20
Formalladung	0
Komplexität	466
Löslichkeit	1.41Chloroform (Slightly), Dioxane (Slightly, Heated, Sonicated), DMSO (Slightly, Sonicated)1.4mg/L(25 ºC)
Schmelzpunkt	239238-240 °C(lit.)
Kovats Retention Index	2745.32765.42766.1
Collision Cross Section	172.2 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7047433]157.92 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]153.17 Å² [M+H-H2O]+ [CCS Type: TW160.72 Å² [M+Na]+ [CCS Type: TW
Siedepunkt	351.51°C (rough estimate)
Dichte	1.1096 (rough estimate)
Brechungsindex	1.4800 (estimate)
Flammpunkt	9℃
Lagerbedingungen	Refrigerator
Aggregatzustand	Solid
pKa (Säurekonstante)	pKa 10.26±0.04(H2O t=23±2) (Uncertain)
Farbe	White to off-white
Merck	13,3672
BRN	2624302
Hauptanwendungen	pharmaceutical (small molecule)
InChI	1S/C18H20O2/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,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey	WKRLQDKEXYKHJB-HFTRVMKXSA-N
SMILES	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
EPA chemische Informationen	Equilin (474-86-2)

Sicherheit & Vorschriften

USGS Health-Based Screening Levels for Evaluating Water-Quality
GHS-Einstufung	DangerH302 (20.5%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (20.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (20.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]H351 (98.8%): Suspected of causing cancer [Warning Carcinogenicity]H360 (32.5%): May damage fertility or the unborn child [Danger Reproductive toxicity]H361 (66.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H362 (32.5%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]P203, P260, P261, P263, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 83 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Acute Tox. 4 (20.5%)Carc. 2 (98.8%)Repr. 1A (32.5%)Repr. 2 (66.3%)Lact. (32.5%)
Expositionspfade	Well absorbed.
Toxizitätsübersicht	Estrogens enter the cells of responsive tissues (e.g., female organs, breasts, hypothalamus, pituitary) where they interact with a protein receptor, subsequently increasing the rate of synthesis of DNA, RNA, and some proteins. Estrogens decrease the secretion of gonadotropin-releasing hormone by the hypothalamus, reducing the secretion of follicle-stimulating hormone (FSH) and luteinizing hormone (LH) from the pituitary.
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).

Anwendungen & Verwendung

Verwenden

Equilin is an estrogen found in Premarin, which is a mixture of conjugated estrogens widely used in hormone replacement therapy.