甲硫己环铵

CHEMICAL IDENTIFICATION

RTECS NUMBER :

TM3125000

CHEMICAL NAME :

Piperazinium, 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethy l-, methyl sulfate

CAS REGISTRY NUMBER :

115-63-9

LAST UPDATED :

199709

DATA ITEMS CITED :

2

MOLECULAR FORMULA :

C20-H33-N2-O.C-H3-O4-S

MOLECULAR WEIGHT :

428.65

WISWESSER LINE NOTATION :

T6K DNTJ A1 A1 DXQ1R&- AL6TJ &WSQO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

8900 ug/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01104 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

120 mg/kg

SEX/DURATION :

female 9-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Effects on Newborn - physical

REFERENCE :

KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1475,1971

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:6

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积98.3

7.重原子数量:29

8.表面电荷:0

9.复杂度:453

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:1

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:2