WGK_Germany：

2
德国有关水污染物质的分类清单

安全说明：

S24/25

RTECS号：

FZ2300000

安全标志：

S24/25:防止皮肤和眼睛接触。

CHEMICAL IDENTIFICATION

RTECS NUMBER :

FZ2300000

CHEMICAL NAME :

5-beta-Cholan-24-oic acid, 3,7,12-trioxo-

CAS REGISTRY NUMBER :

81-23-2

BEILSTEIN REFERENCE NO. :

3226734

LAST UPDATED :

199701

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C24-H34-O5

MOLECULAR WEIGHT :

402.58

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 :

4 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 116,154,1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

750 mg/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: 6,495,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intramuscular

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,244,1954

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3100 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 12,857,1962

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1620 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 116,154,1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1492 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - changes in structure or function of salivary glands

REFERENCE :

JJPAAZ Japanese Journal of Pharmacology. (Japanese Pharmacological Soc., c/o Dept. of Pharmacology, Faculty of Medicine, Kyoto Univ., Sakyo-ku, Kyoto 606, Japan) V.1- 1951- Volume(issue)/page/year: 22,235,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80397 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated)

毒理学数据：

1、急性毒性

大鼠口径LD50：4mg/kg；大鼠静脉LD50：750mg/kg；

大鼠肌肉LD50：1500mg/kg；

小鼠口径LD50：3100mg/kg；小鼠皮下LD50：1620mg/kg；

小鼠静脉LD50：1492mg/kg；

分子结构数据

1、   摩尔折射率：106.86

2、   摩尔体积（cm³/mol）：343.3

3、   等张比容（90.2K）：891.5

4、   表面张力（dyne/cm）：45.4

5、   极化率（10^-24cm³）：42.36

 

计算化学数据

1、  疏水参数计算参考值（XlogP）：2.6

2、  氢键供体数量：1

3、  氢键受体数量：5

4、  可旋转化学键数量：4

5、  拓扑分子极性表面积（TPSA）：88.5

6、  重原子数量：29

7、  表面电荷：0

8、  复杂度：756

9、  同位素原子数量：0

10、 确定原子立构中心数量：8

11、 不确定原子立构中心数量：0

12、 确定化学键立构中心数量：0

13、 不确定化学键立构中心数量：0

14、 共价键单元数量：1

• 
  脱氢胆酸红外图谱(IR1)
• 
  脱氢胆酸质谱(MS)
• 
  脱氢胆酸核磁图(¹³CNMR)