海关代码：

29362930

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

20/21/22-36/37/38

安全说明：

S24/25

RTECS号：

XJ9088200

安全标志：

S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
S24/25:防止皮肤和眼睛接触。

危险标志：

Xn

CHEMICAL IDENTIFICATION

RTECS NUMBER :

XJ9088200

CHEMICAL NAME :

1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS-(3a-alpha,4-beta, 6a-alpha))-

CAS REGISTRY NUMBER :

58-85-5

LAST UPDATED :

199706

DATA ITEMS CITED :

7

MOLECULAR FORMULA :

C10-H16-N2-O3-S

MOLECULAR WEIGHT :

244.34

WISWESSER LINE NOTATION :

T55 BMVM GSTJ H4VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

200 mg/kg

SEX/DURATION :

female 14-15 day(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - uterus, cervix, vagina Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

JNSVA5 Journal of Nutritional Science and Vitaminology. (Business Center for Academic Soc. Japan, 2-4-16 Yayoi, Bunkyo-ku, Tokyo 113, Japan) V.19- 1973- Volume(issue)/page/year: 22,181,1976

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

100 mg/kg

SEX/DURATION :

male 1 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

CUSCAM Current Science. (Current Science Assoc., Sadashivanagar P.O., Bangalore 560 080, India) V.1- 1932- Volume(issue)/page/year: 42,613,1973

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

200 mg/kg

SEX/DURATION :

female 1-2 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

REFERENCE :

JNSVA5 Journal of Nutritional Science and Vitaminology. (Business Center for Academic Soc. Japan, 2-4-16 Yayoi, Bunkyo-ku, Tokyo 113, Japan) V.19- 1973- Volume(issue)/page/year: 21,89,1975

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

17 mg/kg

SEX/DURATION :

female 1-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - other effects

REFERENCE :

EXPEAM Experientia. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1945- Volume(issue)/page/year: 52,149,1996 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80381 No. of Facilities: 129 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 8306 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 80381 No. of Facilities: 1674 (estimated) No. of Industries: 9 No. of Occupations: 41 No. of Employees: 46583 (estimated) No. of Female Employees: 22672 (estimated)

毒理学数据：

1、繁殖毒性：雌性大鼠皮下TDLo：200mg/kg，14-15天后受孕；雄性大鼠皮下TDLo：100mg/kg，1天前交配；

分子结构数据

 1、  摩尔折射率：60.88

2、  摩尔体积（cm³/mol）：192.7

3、  等张比容（90.2K）：501.6

4、  表面张力（dyne/cm）：45.9

5、  极化率（10^-24cm³）：24.13

计算化学数据

1、  计疏水参数计算参考值（XlogP）：0.3

2、  氢键供体数量：3

3、  氢键受体数量：3

4、  可旋转化学键数量：5

5、  互变异构体数量：3

6、  拓扑分子极性表面积（TPSA）：78.4

7、  重原子数量：16

8、  表面电荷：0

9、  复杂度：298

10、同位素原子数量：0

11、确定原子立构中心数量：3

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