9-Fluor-11β,17,21-trihydroxy-16β-methylpregna-1,4-dien-3,20-dion-17-valerat

BETAMETHASONE VALERATE · VALISONE · Betaderm · BETNOVATE · BETHAMETASONE VALERATE · Luxiq · Betoid · Valison

Identifikatoren & physikalische Daten

CAS No.	2152-44-5
Summenformel	C27H37FO6
Durchschnittliche Molmasse	476,6 g/mol
Monoisotopische Masse	476,25741712 g/mol
SMILES	CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey	SNHRLVCMMWUAJD-SUYDQAKGSA-N
PubChem CID	16533
ChEMBL	CHEMBL1497
ChEBI	CHEBI:31277
EC No.	218-439-3
DTXSID	DTXSID7022673
Lokaler Name	9-Fluor-11β,17,21-trihydroxy-16β-methylpregna-1,4-dien-3,20-dion-17-valerat

XLogP	3,6
Polarare Oberfläche (TPSA)	101
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	7
Frei drehbare Bindungen	7
Schwere Atome	34
Formalladung	0
Komplexität	957
Arzneimittel	Pharmaceuticals -> Dermatologicals -> Corticosteroids, dermatological preparations
Human Drugs	FDA approved drugs -> Active ingredient
Animal Drugs	Active Ingredients (Betamethasone Valerate) -> FDA Greenbook
Endocrine Disruptors	Potential endocrine disrupting compound
Collision Cross Section	215.5 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7022673]214 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Schmelzpunkt	183-184°
Siedepunkt	598.9±50.0 °C(Predicted)
Dichte	1.1174 (estimate)
Lagerbedingungen	2-8°C
Löslichkeit	Practically insoluble in water, freely soluble in acetone and in methylene chloride, soluble in ethanol (96 per cent).
pKa (Säurekonstante)	12.90±0.70(Predicted)
Aggregatzustand	Solid
Farbe	White
Merck	13,1183
BRN	4240001
InChIKey	SNHRLVCMMWUAJD-SUYDQAKGSA-N
SMILES	[C@]12(C)C[C@@H]([C@]3(F)[C@@]4(C)C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])C[C@H](C)[C@@]2(C(=O)CO)OC(=O)CCCC)O \|&1:0,3,4,6,16,18,21,23,r\|
CAS Datenbank	2152-44-5(CAS DataBase Reference)
EPA chemische Informationen	.beta.-Methasone 17-valerate (2152-44-5)

GHS-Einstufung	DangerH330 (35.6%): Fatal if inhaled [Danger Acute toxicity, inhalation]P203, P260, P264, P270, P271, P273, P280, P284, P304+P340, P316, P318, P319, P320, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 146 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Betamethasone valerate: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-[(1-oxopentyl)oxy]-, (11.beta.,16.beta.)-: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 2 (35.6%)
Wassergefährdungsklasse (WGK)	WGK 2
Zollcode	2937229000
RTECS-Nr.	TU3835000
R-Sätze (R)	48
Toxizität	mouse,LD50,intraperitoneal,632mg/kg (632mg/kg),Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 29, Pg. 153, 1973.
Gefahrensymbole	Xn
Sicherheitshinweise (S)	22-24/25
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Gefahrenklasse	Repr. 1BSTOT RE 2