甲硫己环铵
- 中文名称：
- 甲硫己环铵
- 中文别名：
- 甲硫己环铵
- 英文名称：
- hexocyclium metilsulfate
- 英文别名：
- 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol,methyl sulfate;
Oxoamyl salicylate;
Hexacyclium methyl sulfate;
Hexocyclium metilsulfate;
Tral;
Hexocyclium methosulfate;
Hexocyclium methyl sulfate;
Traline
- CAS No.：
- 115-63-9
- 分 子 式：
-
C21H36N2O5S
- 分 子 量：
- 428.58594
- 精确分子量：
- 428.23400
- PSA：
- 98.28000
- EINECS：
- 204-097-2
- InChI：
- The Key: NSILVESQCSUIAJ-UHFFFAOYSA-M3
- SDS：
- 查看
甲硫己环铵 毒理性
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
甲硫己环铵 分子结构与计算化学数据
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