醋酸双氟拉松

醋酸双氟拉松 基本信息
CAS号 33564-31-7 分子式 C26H32F2O7
分子量 494.52500 精确质量 　494.21200
PSA 　106.97000 LogP 　2.98530
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等价的CAS号：

33564-31-7,60864-47-3,73204-96-3,94367-45-0
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据

基本信息 展开↓

CAS号：
33564-31-7
3D弹球模型：
立即前往扯扯看
分子式：
C26H32F2O7
分子量：
494.52500
中文名称：
醋酸双氟拉松
英文名称：
diflorasone diacetate
中文别名：
醋酸双氟拉松;
二乙酸二氟拉松酯;
双氟拉松乙酸酯
英文别名：
diflorasone diacetate;
Diflorasone Diacetate;
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
精确分子量/精确质量：
494.21200
极性分子表面积/PSA：
106.97000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00079159
EINECS：
251-575-1
PubChem：
24894203
InChI：
InChI=1/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(32)6-7-23(19,4)25(18,28)22(34-14(2)30)11-24(17,5)26(13,21(33)12-29)35-15(3)31/h6-7,9,13,17-18,20,22,29H,8,10-12H2,1-5H3/t13-,17-,18-,20-,22-,23-,24-,25-,26-/m0/s1

物化性质展开↓

外观与性状：
晶体
密度：
1.246
熔点：
47-49 °C(lit.)
沸点：
189°C
闪点：
>230 °F
折射率：
1.546
其它信息：

1.        性状：未确定

2.         密度（g/mL,20℃）：未确定

3.         相对蒸汽密度（g/mL,空气=1）：未确定

4.         熔点（ºC）：未确定

5.         沸点（ºC,常压）：未确定

6.         沸点（ºC,KPa）：未确定

7.         折射率：未确定

8.         闪点（ºC）：未确定

9.         比旋光度（º）：未确定

10.      自燃点或引燃温度（ºC）：未确定

11.      蒸气压（Pa,20ºC）：未确定

12.      饱和蒸气压（KPa,20ºC）：未确定

13.      燃烧热（KJ/mol）：未确定

14.      临界温度（ºC）：未确定

15.      临界压力（KPa）：未确定

16.      油水（辛醇/水）分配系数的对数值：未确定

17.      爆炸上限（%,V/V）：未确定

18.      爆炸下限（%,V/V）：未确定

19.     溶解性：未确定

安全信息展开↓

海关代码：
2942000000
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22;R40
安全说明：
S22-S36
RTECS号：
TU3722000
安全标志：
S22:不要吸入粉尘。
S36:穿戴合适的防护服装。
危险标志：
Xn:Harmful;

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    醋酸双氟拉松

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU3722000
CHEMICAL NAME :
Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methy l-, (6-alpha,11-beta,16-beta)-
CAS REGISTRY NUMBER :
33564-31-7
LAST UPDATED :
199612
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C26-H32-F2-O7
MOLECULAR WEIGHT :
494.58

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,487,1990 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3500 ug/kg/5W-C
TOXIC EFFECTS :
Endocrine - changes in thymus weight Blood - changes in leukocyte (WBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 27,1217,1984 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
4950 ug/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,207,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
495 ug/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,207,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
225 ug/kg
SEX/DURATION :
female 17-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - parturition
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,225,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
4500 ng/kg
SEX/DURATION :
female 17-22 day(s) after conception lactating female 4 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,225,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
208 ug/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - body wall
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,241,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
208 ug/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system Reproductive - Effects on Newborn - live birth index (measured after birth)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,241,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
3250 ng/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 28,241,1984

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:9

4.可旋转化学键数量:6

5.互变异构体数量:2

6.拓扑分子极性表面积107

7.重原子数量:35

8.表面电荷:0

9.复杂度:1050

10.同位素原子数量:0

11.确定原子立构中心数量:9

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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