奥昔舒仑
- 中文名称：
- 奥昔舒仑
- 中文别名：
- 奥昔舒仑;
亚砜乙酰吡啶
- 英文名称：
- Ethanone,2-(methylsulfinyl)-1-(2-pyridinyl)-
- 英文别名：
- 2-methylsulfinyl-1-pyridin-2-ylethanone;
Oxisuranum [INN-Latin];
W 6495;
Oxisurano [INN-Spanish];
Oxisuran [USAN:INN];
Ethanone,2-(methylsulfinyl)-1-(2-pyridinyl);
2-methanesulfinyl-1-pyridin-2-yl-ethanone;
Ismisupren;
(Methylsulfinyl)methyl 2-pyridyl ketone;
OXISURAN
- CAS No.：
- 27302-90-5
- 分 子 式：
-
C8H9NO2S
- 分 子 量：
- 183.24
- 精确分子量：
- 183.03500
- PSA：
- 66.24000
- InChI：
- The Key: DSWLRNLRVBAVFC-UHFFFAOYSA-N3
- 安全术语：
- Moderately toxic by intravenous route. Mildly toxic by ingestion. Questionable carcinogen with experimental carcinogenic and neoplastigenic data. When heated to decomposition it emits very toxic fumes of SOx and NOx.
- 分子结构式：
-
- SDS：
- 查看
奥昔舒仑 物化性质
- 密度：
- 1.306g/cm3
- 沸点：
- 408.3ºC at 760mmHg
- 闪点：
- 200.7ºC
- 折射率：
- 1.598
- 蒸汽压：
- 7.08E-07mmHg at 25°C
奥昔舒仑 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UT6150000
- CHEMICAL NAME :
- Pyridine, 2-((methylsulfinyl)acetyl)-
- CAS REGISTRY NUMBER :
- 27302-90-5
- BEILSTEIN REFERENCE NO. :
- 1526159
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C8-H9-N-O2-S
- MOLECULAR WEIGHT :
- 183.24
- WISWESSER LINE NOTATION :
- T6NJ BV1SO&1
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 :
- 6550 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Behavioral - altered sleep time (including change in righting reflex)
Behavioral - ataxia
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1800 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Behavioral - convulsions or effect on seizure threshold
Behavioral - ataxia
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5280 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Behavioral - altered sleep time (including change in righting reflex)
Behavioral - ataxia
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2510 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Behavioral - convulsions or effect on seizure threshold
Behavioral - ataxia
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >5 gm/kg
- TOXIC EFFECTS :
- Gastrointestinal - nausea or vomiting
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 6610 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis
Behavioral - ataxia
Gastrointestinal - nausea or vomiting
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 91 gm/kg/13W-I
- TOXIC EFFECTS :
- Liver - changes in liver weight
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
36,49,1976
** TUMORIGENIC DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 437 gm/kg/2Y-C
- TOXIC EFFECTS :
- Tumorigenic - neoplastic by RTECS criteria
Liver - tumors
- REFERENCE :
- TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85,
Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 28,17,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 336 gm/kg/80W-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Lungs, Thorax, or Respiration - tumors
Liver - tumors
- REFERENCE :
- TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85,
Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 28,17,1983
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 437 gm/kg/2Y-C
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Lungs, Thorax, or Respiration - tumors
- REFERENCE :
- TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway,
Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 3,145,1983
奥昔舒仑 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:0
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:2
6.拓扑分子极性表面积:66.2
7.重原子数量:12
8.表面电荷:0
9.复杂度:194
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:1
