氯登妥因

氯登妥因 基本信息
CAS号 5588-20-5 分子式 C11H17Cl3N2O2S
分子量 347.68900 精确质量  346.00800
PSA  74.71000 LogP  4.36580

基本信息 展开↓

CAS号:
5588-20-5
3D弹球模型:
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分子式:
C11H17Cl3N2O2S
分子量:
347.68900
中文名称:
氯登妥因
英文名称:
5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione
中文别名:
氯登妥因
英文别名:
5-heptan-3-yl-3-(trichloromethylsulfanyl)imidazolidine-2,4-dione;
Clodantoina [INN-Spanish];
Sporostacin;
EINECS 226-995-3;
Chlordantoin;
Clodantoin;
Clodantoinum [INN-Latin];
Clodantocidum;
Clodantoine [INN-French]
精确分子量/精确质量:
346.00800
极性分子表面积/PSA:
74.71000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
226-995-3
InChI:
The Key: VOGJJBHRUDVEFM-UHFFFAOYSA-N

物化性质展开↓

密度:
1.39g/cm3
折射率:
1.562

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MU2400000
CHEMICAL NAME :
Hydantoin, 5-(1-ethylpentyl)-3-((trichloromethyl)thio)-
CAS REGISTRY NUMBER :
5588-20-5
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C11-H17-Cl3-N2-O2-S
MOLECULAR WEIGHT :
347.71
WISWESSER LINE NOTATION :
T5MVNVTJ CSXGGG EY4&2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>1165 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANTCAO Antibiotics and Chemotherapy (Washington, DC). (Washington, DC) V.1-12, 1951-62. For publisher information, see CLMEA3. Volume(issue)/page/year: 11,73,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
86 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANTCAO Antibiotics and Chemotherapy (Washington, DC). (Washington, DC) V.1-12, 1951-62. For publisher information, see CLMEA3. Volume(issue)/page/year: 11,73,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
>400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANTCAO Antibiotics and Chemotherapy (Washington, DC). (Washington, DC) V.1-12, 1951-62. For publisher information, see CLMEA3. Volume(issue)/page/year: 11,73,1961

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):4.7

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:6

5.互变异构体数量:4

6.拓扑分子极性表面积:74.7

7.重原子数量:19

8.表面电荷:0

9.复杂度:349

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:2

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

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