HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Desoxycorton
DOC · DEOXYCORTICOSTERONE · DESOXYCORTONE · 11-DEOXYCORTICOSTERONE · 21-HYDROXYPROGESTERONE · 11-DESOXYCORTICOSTERONE · 21-hydroxypregn-4-ene-3,20-dione · CORTEXONE
Identifikatoren & physikalische Daten
| CAS No. | 64-85-7 |
|---|---|
| Summenformel | C21H30O3 |
| Durchschnittliche Molmasse | 330,5 g/mol |
| Monoisotopische Masse | 330,21949481 g/mol |
| SMILES | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| PubChem CID | 6166 |
| ChEMBL | CHEMBL1498 |
| ChEBI | CHEBI:16973 |
| EC No. | 200-596-4 |
| DTXSID | DTXSID0045254 |
| Lokaler Name | Desoxycorton |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 606 |
| Arzneimittel | DEA NFLIS-Drug Category -> SteroidsPharmaceuticals -> Steroids |
| Lipide | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203] |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 2.883.08 |
| Löslichkeit | 0.0595 mg/mL at 37 °CChloroform (Slightly), Methanol (Slightly)slightly soluble |
| Human Drugs | Pharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 141 - 142 °C138-144 °C |
| Physical Description | Solid |
| Collision Cross Section | 185.7 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0045254] |
| Siedepunkt | 407.89°C (rough estimate) |
| Dichte | 1.0998 (rough estimate) |
| Brechungsindex | 1.5192 (estimate) |
| Flammpunkt | 9℃ |
| Lagerbedingungen | -20°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 12.98±0.10(Predicted) |
| Farbe | White to Pale Yellow |
| Merck | 13,2917 |
| BRN | 2062123 |
| InChI | 1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| SMILES | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(=O)CO |
| LogP (Verteilungskoeffizient) | 2.880 |
| CAS Datenbank | 64-85-7(CAS DataBase Reference) |
| NIST chemische Informationen | Deoxycorticosterone(64-85-7) |
| EPA chemische Informationen | Deoxycorticosterone (64-85-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Carc. 2 (100%) |
| Gesundheitliche Auswirkungen | Chronically high levels of deoxycorticosterone are associated with the inborn errors of metabolism known as Congenital adrenal hyperplasia. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| RTECS-Nr. | HG0350000 |
| R-Sätze (R) | 40-48-39/23/24/25-23/24/25-11 |
| Gefahrensymbole | Xn,T,F |
| Sicherheitshinweise (S) | 22-24/25-45-36/37-16-7 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Carc. 2STOT RE 2 |
Anwendungen & Verwendung
Verwenden
A mineralocorticoid that occurs in adrenal cortex. It acts as a precursor to Aldosterone (A514700).