Pregna-1,4-diene-3,11,20-trione,17,21-dihydroxy-

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 326.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 ,1981,p. 293.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 ,1981,p. 293.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Studies (ipr); No Evidence: mouse CANCAR    Cancer. 40 (1977),1935. ; (ipr); Equivocal Evidence: rat CANCAR    Cancer. 40 (1977),1935. . Reported in EPA TSCA Inventory.

The Prednisone is an organic compound with the formula C₂₁H₂₆O₅. The systematic name of this chemical is 17,21-dihydroxypregna-1,4-diene-3,11,20-trione. With the CAS registry number 53-03-2, it is also named as 1,4-Pregnadiene-17a,21-diol-3,11,20-trione. The product's categories are Antitumors for Research and Experimental Use; Biochemistry; Hydroxyketosteroids; Steroids. Besides, it is a white crystalline powder, which should be used in biochemical research. Adrenal cortex hormones drugs, it's anti-inflammatory, anti-allergy and commonly used in chemotherapy, you can improve patient general, and it can be used in acute leukemia and other tumors.

Physical properties about Prednisone are: (1)ACD/LogP: 1.57; (2)ACD/LogD (pH 5.5): 1.57; (3)ACD/LogD (pH 7.4): 1.57; (4)ACD/BCF (pH 5.5): 9.16; (5)ACD/BCF (pH 7.4): 9.16; (6)ACD/KOC (pH 5.5): 169.92; (7)ACD/KOC (pH 7.4): 169.92; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 69.67 Å²; (12)Index of Refraction: 1.603; (13)Molar Refractivity: 94.08 cm³; (14)Molar Volume: 273.6 cm³; (15)Polarizability: 37.29×10^-24cm³; (16)Surface Tension: 58.5 dyne/cm; (17)Density: 1.3 g/cm³; (18)Flash Point: 314.8 °C; (19)Enthalpy of Vaporization: 98.73 kJ/mol; (20)Boiling Point: 573.7 °C at 760 mmHg; (21)Vapour Pressure: 1.51E-15 mmHg at 25°C.

Uses of Prednisone: it can be used to produce androsta-1,4-diene-3,11,17-trione by heating. It will need reagent MnO₂ and solvent CHCl₃ with reaction time of 4 hours. The yield is about 55.3%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and can cause burns. Please keep away from sources of ignition - No smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is possible risk of harm to the unborn child. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C
(2)InChI: InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
(3)InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWBN
(4)Std. InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
(5)Std. InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N

The toxicity data is as follows: