Hydrocortisone Acetate

Identifikatoren & physikalische Daten

CAS No.	42016-02-4
Summenformel	C23H32O6
Durchschnittliche Molmasse	404,5 g/mol
Monoisotopische Masse	404,21988874 g/mol
SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey	ALEXXDVDDISNDU-JZYPGELDSA-N
PubChem CID	5744
ChEMBL	CHEMBL1091
ChEBI	CHEBI:17609
EC No.	200-004-4
DTXSID	DTXSID20962156

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	101
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	4
Schwere Atome	29
Formalladung	0
Komplexität	786
Collision Cross Section	207.2 Å² [M+K]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]196.3 Å² [M-H]- [CCS Type: DT198.8 Å² [M+H]+ [CCS Type: DT203 Å² [M+Na]+ [CCS Type: DT196.1 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]196.5 Å² [M-H]-198.7 Å² [M+H]+207 Å² [M+K]+202.9 Å² [M+Na]+

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H361 (92%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, 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 175 reports by companies from 20 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.
Regulatorische Informationen	Chemical: Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-Status: Active Update: 12-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1992Hydrocortisone acetate: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-: Environment tier I assessmentIMAP assessments - Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-: Human health tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (11.4%)Acute Tox. 4 (10.9%)Repr. 2 (92%)
Drug Induced Liver Injury	Drug Induced Liver Injury Rank (DILIrank 2.0)Hydrocortisone acetatevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015

Identifikatoren & physikalische Daten

CAS No.

42016-02-4

Summenformel

C23H32O6

Durchschnittliche Molmasse

404,5 g/mol

Monoisotopische Masse

404,21988874 g/mol

SMILES

CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

InChIKey

ALEXXDVDDISNDU-JZYPGELDSA-N

PubChem CID

5744

ChEMBL

CHEMBL1091

ChEBI

CHEBI:17609

EC No.

200-004-4

DTXSID

DTXSID20962156

Chemische & physikalische Eigenschaften

XLogP

2,2

Polarare Oberfläche (TPSA)

101

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

786

Collision Cross Section

207.2 Å² [M+K]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]196.3 Å² [M-H]- [CCS Type: DT198.8 Å² [M+H]+ [CCS Type: DT203 Å² [M+Na]+ [CCS Type: DT196.1 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]196.5 Å² [M-H]-198.7 Å² [M+H]+207 Å² [M+K]+202.9 Å² [M+Na]+

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H361 (92%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, 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 175 reports by companies from 20 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.

Regulatorische Informationen

Chemical: Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-Status: Active Update: 12-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1992Hydrocortisone acetate: Does not have an individual approval but may be used under an appropriate group standard

Weitere Sicherheitsinformationen

IMAP assessments - Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-: Environment tier I assessmentIMAP assessments - Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11.beta.)-: Human health tier I assessment

Hazard Classes and Categories

Acute Tox. 4 (11.4%)Acute Tox. 4 (10.9%)Repr. 2 (92%)

Drug Induced Liver Injury

Drug Induced Liver Injury Rank (DILIrank 2.0)Hydrocortisone acetatevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015