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Basic Information
CAS No.: 3863-59-0
Name: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(dihydrogen phosphate)
Molecular Structure:
Molecular Structure of 3863-59-0 (11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(dihydrogen phosphate))
Formula: C21H31 O8 P
Molecular Weight: 442.446
Synonyms: Corticosterone,17-hydroxy-, 21-phosphate (6CI); Cortisol, 21-(dihydrogen phosphate) (7CI,8CI);21-Hydrocortisonephosphoric acid; Corphos; Cortisol 21-monophosphate; Cortisol21-phosphate; Cortisol phosphate; Hydrocortisone 21-(dihydrogen phosphate);Hydrocortisone 21-phosphate; Hydrocortisone dihydrogen phosphate;Hydrocortisone phosphate; NSC 529660
Density: 1.42g/cm3
Boiling Point: 669.9°Cat760mmHg
Flash Point: 358.9°C
Safety: Experimental teratogenic and reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of POx. See also HYDROCORTISONE-21-ACETATE; HYDROCORTISONE-17-BUTYRATE; HYDROCORTISONE-17-BUTYRATE-21-PROPIONATE; HYDROCORTISONE SODIUM SUCCINATE.
PSA: 151.17000
LogP: 1.89860
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Chemistry

Product Name: Cortisol 21-phosphate (CAS NO.3863-59-0)


Molecular Formula: C21H31O8P
Molecular Weight: 442.439801g/mol
Mol File: 3863-59-0.mol
Einecs: 223-382-2
Boiling point: 669.9 °C at 760 mmHg
Flash Point: 358.9 °C
Density: 1.42 g/cm3
Surface Tension: 67.2 dyne/cm
Enthalpy of Vaporization: 112.65 kJ/mol
Vapour Pressure: 8.28E-21 mmHg at 25°C
XLogP3-AA: 0
H-Bond Donor: 4
H-Bond Acceptor: 8
Structure Descriptors of Cortisol 21-phosphate (CAS NO.3863-59-0):
  IUPAC Name: [2-[(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] dihydrogenphosphate
  Canonical SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O
  Isomeric SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O
  InChI: InChI=1S/C21H31O8P/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)/t14?,15?,16?,18?,19?,20?,21-/m0/s1 
  InChIKey: BGSOJVFOEQLVMH-OXPLYMOZSA-N

Toxicity Data With Reference

1.    

ivn-rbt TDLo:900 mg/kg (female 8-16D post):TER

     TJADAB    Teratology, A Journal of Abnormal Development. 12 (1975),195.
2.    

ivn-rbt TDLo:1800 mg/kg (8-16D preg):REP

     TJADAB    Teratology, A Journal of Abnormal Development. 12 (1972),195.

Safety Profile

Experimental teratogenic and reproductive effects. A steroid. When heated to decomposition it emits toxic fumes of POx. See also HYDROCORTISONE-21-ACETATE; HYDROCORTISONE-17-BUTYRATE; HYDROCORTISONE-17-BUTYRATE-21-PROPIONATE; HYDROCORTISONE SODIUM SUCCINATE.

Specification

 Cortisol 21-phosphate , its CAS NO. is 3863-59-0, the synonyms are  Hydrocortisone cortisol 21-(dihydrogen phosphate) ; 21-Hydrocortisonephosphoric acid ; Corphos ; Cortisol phosphate ; EINECS 223-382-2 ; Hydrocortisone 21-(dihydrogen phosphate) ;  Hydrocortisone 21-phosphate ; Hydrocortisone phosphate ; NSC 529660 ; UNII-2Y87E22X71 ; 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(dihydrogen phosphate) ; Cortisol, 21-(dihydrogen phosphate) ; Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, (11-beta)- (9CI) .