hexocyclium metilsulfate
- 中文别名：甲硫己环铵
- 中文释义：甲硫己环铵
- 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
- InChI：The Key: NSILVESQCSUIAJ-UHFFFAOYSA-M
- 分子结构式：
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
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
热门化工词典词汇
- 5-(2,4-Dichlorophenyl)-2-furoic acid5-(2,4-二氯苯基)-2-糠酸
- 2,2,5,5-tetraphenyl-5H-2λ5-[1,2]azaphosphole-3,4-dicarboxylic acid dimethyl ester2,2,5,5-tetraphenyl-5H-2λ5-[1,2]azaphosphole-3,4-dicarboxylic acid dimethyl ester
- tert-Nonyl polysulfide叔壬基聚硫化物
- m-Terphenyl间三联苯
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- 1,5-Naphthalenedisulfonicacid,2-[2-[8-[[4-[(3-chlorophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulf苯甲亚胺酸,3-溴-4-甲氧基-,乙基酯
- 29H,31H-Phthalocyanine,C,C,C,C-tetrakis[4-(1-methyl-1-phenylethyl)phenoxy]-四(4-枯基苯氧基)酞菁
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- 1-N-BOC-4-(4-AMINOBENZYL) PIPERIDINEN-Boc哌啶-4-对氨基甲苯
- 2-Bromo-5-nitrofuran2-溴-5-硝基呋喃
