1,3-Diazaspiro[4.5]decane-2,4-dione,3-[2-[bis(2-chloroethyl)amino]ethyl]-
- 中文别名：螺莫司汀
- 中文释义：螺莫司汀
- 英文别名：3-[2-[bis(2-chloroethyl)amino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;
Spiromustina [INN-Spanish];
Spirohydantoin mustard;
Spiromustinum [INN-Latin];
Spiromustina [Spanish];
3-{2-[bis-(2-chloro-ethyl)-amino]-ethyl}-1,3-diaza-spiro[4.5]decane-2,4-dione;
3-<2--ethyl>-5,5-pentamethylenehydantoin;
Spiromustine [USAN:INN];
Spiromustine;
3-<2--ethyl>-5,5-pentamethylen-hydantoin
- CAS No.：56605-16-4
- 分子式：
C14H23Cl2N3O2
- 分子量：336.30
- 精确分子量：335.11700
- PSA：52.65000
- InChI：The Key: QNKJFXARIMSDBR-UHFFFAOYSA-N
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HM2508000
- CHEMICAL NAME :
- 1,3-Diazaspiro(4.5)decane-2,4-dione, 3-(2-(bis(2-chloroethyl)amino)ethyl)-
- CAS REGISTRY NUMBER :
- 56605-16-4
- BEILSTEIN REFERENCE NO. :
- 0757144
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C14-H23-Cl2-N3-O2
- MOLECULAR WEIGHT :
- 336.30
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 243 ug/kg/3W-I
- TOXIC EFFECTS :
- Behavioral - hallucinations, distorted perceptions Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 9100 ug/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - chromodacryorrhea Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 33244 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 48280 ug/kg
- TOXIC EFFECTS :
- Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 3750 ug/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Nutritional and Gross Metabolic - body temperature decrease
MUTATION DATA
- TYPE OF TEST :
- Body fluid assay
- TEST SYSTEM :
- Rodent - mouse Bacteria - Salmonella typhimurium
- DOSE/DURATION :
- 60 mg/kg
- REFERENCE :
- BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 32,523,1983
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）:2
2.氢键供体数量:1
3.氢键受体数量:3
4.可旋转化学键数量:7
5.互变异构体数量:2
6.拓扑分子极性表面积:52.6
7.重原子数量:21
8.表面电荷:0
9.复杂度:380
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
