Synonyms: | Pregna-1,4-diene-3,20-dione,6a,9-difluoro-11b,17,21-trihydroxy-, 21-acetate17-butyrate (8CI);Butyric acid, 17-ester with 6a,9-difluoro-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione21-acetate (8CI);6a,9-Difluoro-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate;6a,9-Difluoroprednisolone 21-acetate17-butyrate;6a,9a-Difluoroprednisolone 21-acetate17-butyrate;CM 9155;Epitopic;Myser;W 6309; |
InChI: | InChI=1/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18?,20-,21-,24?,25?,26-,27-/m0/s1 |
Specification: |
The Difluprednate with cas registry number of 23674-86-4 is also known as Epitopic; Myser; UNII-S8A06QG2QE; W 6309; 6a,9a-Difluoroprednisolone 21-acetate 17-butyrate. Its EINECS registry number 245-815-4. It belongs to the classification codes of Adrenal Cortex Hormones; Anti-inflammatory; Glucocorticoids; Hormone; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists; Reproductive Effect. This chemical has been used as a drug for the treatment of post-operative ocular inflammation and pain. It has been approved by the US Food and Drug Administration (FDA). It is marketed by Sirion Therapeutics under the tradename Durezol.
Physical properties about this chemical are: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 95.97 Å2; (7)Index of Refraction: 1.544; (8)Molar Refractivity: 124.15 cm3; (9)Molar Volume: 392.7 cm3; (10)Surface Tension: 48.9 dyne/cm; (11)Density: 1.29 g/cm3; (12)Flash Point: 316.9 °C; (13) Enthalpy of Vaporization: 102.52 kJ/mol; (14)Boiling Point: 600.3 °C at 760 mmHg; (15)Vapour Pressure: 6.46E-17 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
Poison by subcutaneous and intraperitoneal routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of F-. Its WGK Germany is 2 and RTECS is TU3831500. Store it at temperature of 2-8°C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
(2)Smiles: [C@@]1([C@@]2([C@@H](CC1)[C@H]1[C@]([C@H](C2)O)([C@@]2(C(=CC(=O)C=C2)[C@H](C1)F)C)F)C)(C(=O)COC(=O)C)OC(=O)CCC
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
mouse |
LD50 |
intraperitoneal |
146mg/kg (146mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: FOOD INTAKE (ANIMAL) |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
mouse |
LD50 |
oral |
> 4gm/kg (4000mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: MUSCLE WEAKNESS |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
mouse |
LD50 |
subcutaneous |
105mg/kg (105mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: FOOD INTAKE (ANIMAL) |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
rat |
LD50 |
intraperitoneal |
1gm/kg (1000mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: FOOD INTAKE (ANIMAL) |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
rat |
LD50 |
oral |
> 4gm/kg (4000mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: MUSCLE WEAKNESS |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
rat |
LD50 |
subcutaneous |
2315mg/kg (2315mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: FOOD INTAKE (ANIMAL) |
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 1066, 1984. |
|