CHEMICAL IDENTIFICATION

RTECS NUMBER :

YV9350700

CHEMICAL NAME :

L-Valinamide, N(sup 2)-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-argin yl-N-(4- ((aminoiminomethyl)amino)-1-formylbutyl)-

CAS REGISTRY NUMBER :

37691-11-5

LAST UPDATED :

199607

DATA ITEMS CITED :

6

MOLECULAR FORMULA :

C27-H44-N10-O6

MOLECULAR WEIGHT :

604.81

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

187 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

PPTCBY Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. (Japan Scientific Soc. Press, 6-2-10 Hongo, Bunkyo-ku, Tokyo 113, Japan) 1st- 1971- Volume(issue)/page/year: 6,57,1976 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intrauterine

DOSE :

4838 mg/kg

SEX/DURATION :

female 5 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 73,385,1985

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravaginal

DOSE :

3600 ug/kg

SEX/DURATION :

female 1 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)

REFERENCE :

BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 20,1045,1979

毒理学数据：

1、急性毒性：小鼠经口LD50：>500 mg/kg；

             小鼠皮下LD50：>500 mg/kg；

小鼠注射LD50：187 mg/kg；

计算化学数据

1、   疏水参数计算参考值（XlogP）：-2.7

2、   氢键供体数量：9

3、   氢键受体数量：12

4、   可旋转化学键数量：19

5、   拓扑分子极性表面积（TPSA）：283

6、   重原子数量：43

7、   表面电荷：0

8、   复杂度：975

9、   同位素原子数量：0

10、   确定原子立构中心数量：4

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