9(10H)-Anthracenone,1,8-dihydroxy-10-(1-oxobutyl)-
- 中文别名：布蒽酮
- 中文释义：布蒽酮
- 英文别名：10-butanoyl-1,8-dihydroxy-10H-anthracen-9-one;
10-butyryl-1,8-dihydroxy-9-anthron;
Butantrona [Spanish];
Butantronum [Latin];
Dithranol,10-butyryl;
1,8-dihydroxy-10-(1'-oxobutyl)-9(10H)-anthracenone;
9(10H)-ANTHRACENONE,1,8-DIHYDROXY-10-(1-OXOBUTYL);
Butantrona;
1,8-dihydroxy-10-butyrylanthrone;
10-Butyryl dithranol;
10-butyryl-1,8-dihydroxy-9(10H)-anthracenone;
Butantrone
- CAS No.：75464-11-8
- 分子式：C18H16O4
- 分子量：296.34
- 精确分子量：296.10500
- PSA：74.60000
- InChI：The Key: AHZXFRRDQXXPJD-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.324g/cm3
- 沸点：
- 490.1ºC at 760 mmHg
- 闪点：
- 264.3ºC
- 折射率：
- 1.641
安全信息
- 密度：
- 1.324g/cm3
- 沸点：
- 490.1ºC at 760 mmHg
- 闪点：
- 264.3ºC
- 折射率：
- 1.641
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CB1500000
- CHEMICAL NAME :
- 9(10H)-Anthracenone, 1,8-dihydroxy-10-(1-oxobutyl)-
- CAS REGISTRY NUMBER :
- 75464-11-8
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C18-H16-O4
- MOLECULAR WEIGHT :
- 296.34
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 :
- 1579 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from small intestine Gastrointestinal - hypermotility, diarrhea Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 139 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from small intestine Gastrointestinal - hypermotility, diarrhea Nutritional and Gross Metabolic - weight loss or decreased weight gain
MUTATION DATA
- TYPE OF TEST :
- Mutation in microorganisms
- TEST SYSTEM :
- Bacteria - Salmonella typhimurium
- DOSE/DURATION :
- 100 ug/plate
- REFERENCE :
- ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year: 59,180,1986
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）:3.4
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:3
5.互变异构体数量:110
6.拓扑分子极性表面积:74.6
7.重原子数量:22
8.表面电荷:0
9.复杂度:416
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
