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| CAS No.: | 6000-74-4 |
|---|---|
| Name: | Hydrocortisone sodium phosphate |
| Molecular Structure: | |
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| Formula: | C21H29Na2O8P |
| Molecular Weight: | 486.40 |
| Synonyms: | Cortisol21-phosphate disodium salt (6CI);Cortisol, 21-(dihydrogen phosphate), disodiumsalt (7CI,8CI);Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-,disodium salt, (11b)- (9CI);Cleiton;Cortisol sodium phosphate;Disodium hydrocortisone21-phosphate;Efcortesol;Hydrocortisone 21-disodium phosphate;Hydrocortisone21-disodium salt;Hydrocortisone 21-phosphate disodium;Hydrocortisone21-phosphate disodium salt;Hydrocortisone 21-sodium phosphate;Hydrocortisonedisodium phosphate;Hydrocortisone sodium phosphate;Hydrocortone phosphate;Physiocortison;Sodium cortisol 21-phosphate;Sodium hydrocortisone21-phosphate; |
| EINECS: | 227-843-9 |
| Boiling Point: | 669.9 °C at 760 mmHg |
| Flash Point: | 358.9 °C |
| PSA: | 156.83000 |
| LogP: | 2.77500 |
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Specification
The Hydrocortisone sodium phosphate with the CAS number 6000-74-4 is also called Pregn-4-ene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, sodium salt (1:2), (11b)-. The IUPAC name is disodium[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate. Its molecular formula is C21H29Na2O8P. The EINECS registry number is 227-843-9. The product category is Steroids.
The properties of the Hydrocortisone sodium phosphate are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 129.17 Å2; (7)Flash Point: 358.9 °C; (8)Enthalpy of Vaporization: 112.65 kJ/mol; (9)Boiling Point: 669.9 °C at 760 mmHg; (10)Vapour Pressure: 8.28×10-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]P([O-])(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C
(2)InChI: InChI=1/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
(3)InChIKey: RYJIRNNXCHOUTQ-OZTLNCELBF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intramuscular | 930mg/kg (930mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. | |
| mouse | LD50 | intraperitoneal | 740mg/kg (740mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. | |
| mouse | LD50 | intravenous | 746mg/kg (746mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 17, Pg. 849, 1975. | |
| mouse | LD50 | oral | 3950mg/kg (3950mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. | |
| mouse | LD50 | subcutaneous | 692mg/kg (692mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 17, Pg. 849, 1975. | |
| rat | LD50 | intramuscular | 1500mg/kg (1500mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. | |
| rat | LD50 | intraperitoneal | 603mg/kg (603mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Yakkyoku. Pharmacy. Vol. 26, Pg. 379, 1975. |
| rat | LD50 | intravenous | 632mg/kg (632mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakkyoku. Pharmacy. Vol. 26, Pg. 379, 1975. |
| rat | LD50 | oral | 6100mg/kg (6100mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. | |
| rat | LD50 | subcutaneous | 680mg/kg (680mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg. 2117, 1979. |