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依莫司汀
- 基本信息
- 物化性质
- 毒理性
- 结构与计算化学
- 上游产品
依莫司汀 基本信息
- 中文名称：
- 依莫司汀
- 中文别名：
- 依莫司汀
- 英文名称：
- Urea,N-(2-chloroethyl)-N'-(2-hydroxyethyl)-N-nitroso-
- 英文别名：
- 1-(2-chloroethyl)-3-(2-hydroxyethyl)-1-nitrosourea;
Hydroxyethyl CNU;
CNU-ethanol;
1-(2-hydroxyethyl)-3-(2-chloroethyl)-3-nitroso urea;
N-(2-Hydroxyethyl)-N'-(2-chloroethyl)-N'-nitrosourea;
N1-(2-hydroxyethyl)-N3-(2-chloroethyl)-N3-nitrosourea;
Hecnu;
Elmustine;
Elmustine [INN];
Elmustinum [Latin];
Elmustina [Spanish]
- CAS No.：
- 60784-46-5
- 分 子 式：
- C5H10ClN3O3
- 分 子 量：
- 195.63
- 精确分子量：
- 195.04100
- PSA：
- 82.00000
- EINECS：
- 262-429-1
- InChI：
- The Key: YJZJEQBSODVMTH-UHFFFAOYSA-N
- 安全术语：
- Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits very toxic fumes of Cl− and NOx. See also N-NITROSO COMPOUNDS.
- 分子结构式：
-
- SDS：
- 查看
依莫司汀 物化性质
- 密度：
- 1.45g/cm3
- 折射率：
- 1.549
- 存储条件/存储方法：
- 库房低温通风干燥,与食品原料分开存放
依莫司汀 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- YS4986000
- CHEMICAL NAME :
- Urea, 1-(2-chloroethyl)-3-(2-hydroxyethyl)-1-nitroso-
- CAS REGISTRY NUMBER :
- 60784-46-5
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 15
- MOLECULAR FORMULA :
- C5-H10-Cl-N3-O3
- MOLECULAR WEIGHT :
- 195.63
- WISWESSER LINE NOTATION :
- Q2MVNNO&2G
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 25300 ug/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - chronic pulmonary edema
Gastrointestinal - ulceration or bleeding from stomach
Blood - changes in bone marrow (not otherwise specified)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 25 mg/kg
- TOXIC EFFECTS :
- Tumorigenic - active as anti-cancer agent
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 16 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 32 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Brain and Coverings - tumors
Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 64 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Lungs, Thorax, or Respiration - tumors
Gastrointestinal - tumors
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 96 mg/kg/60W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Lungs, Thorax, or Respiration - tumors
Gastrointestinal - tumors
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
- TYPE OF TEST :
- Sex chromosome loss and nondisjunction
- TYPE OF TEST :
- DNA damage
MUTATION DATA
- TYPE OF TEST :
- Cytogenetic analysis
- TEST SYSTEM :
- Rodent - mouse Lung
- DOSE/DURATION :
- 1 mg/L/1H
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE
Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 44,87,1977
依莫司汀 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:2
3.氢键受体数量:4
4.可旋转化学键数量:4
5.互变异构体数量:2
6.拓扑分子极性表面积:82
7.重原子数量:12
8.表面电荷:0
9.复杂度:155
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
