WGK_Germany：

3
德国有关水污染物质的分类清单

RTECS号：

DH6834890

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DH6834890

CHEMICAL NAME :

Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthal enyl)carbonyl)amino-

CAS REGISTRY NUMBER :

102121-60-8

LAST UPDATED :

199706

DATA ITEMS CITED :

4

MOLECULAR FORMULA :

C22-H25-N-O3

MOLECULAR WEIGHT :

351.48

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

2 mg/kg

SEX/DURATION :

female 8-9 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: 70,299,1994

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

5 mg/kg

SEX/DURATION :

female 8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 53,158,1996

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

5 mg/kg

SEX/DURATION :

female 8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 53,158,1996

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

15 mg/kg

SEX/DURATION :

female 11 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 53,158,1996

毒理学数据：

1.生殖毒性：受孕8-9天的小鼠经口TDLo：2 mg/kgSEX/DURATION；受孕8-9天的小鼠经口TDLo：5 mg/kgSEX/DURATION；受孕11天的小鼠经口TDLo：15 mg/kgSEX/DURATION；

分子结构数据

1、摩尔折射率：103.18

2、摩尔体积（cm³/mol）：304.4

3、等张比容（90.2K）：801.3

4、表面张力（dyne/cm）：47.9

5、介电常数：无可用的

6、极化率（10^-24cm³）：40.9

7、单一同位素质量：351.183444 Da

8、标称质量：351 Da

9、平均质量：351.4388 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:5.4

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:4

6.拓扑分子极性表面积66.4

7.重原子数量:26

8.表面电荷:0

9.复杂度:546

10.同位素原子数量:0

11.确定原子立构中心数量:0

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