2H-1,3-Oxazine-2,4(3H)-dione,5,5-diethyldihydro-
- 中文别名：地沙双酮
- 中文释义：地沙双酮;二乙恶酮
- 英文别名：5,5-diethyl-1,3-oxazinane-2,4-dione;
Dietadione [Italian];
Diethadione;
Dioxone;
Persisten;
5,5-diethyldihydro-2H-1,3-oxazine-2,4(3H)-dione;
5,5-Diaethyl-dihydro-[1,3]oxazin-2,4-dion;
Toce;
5,5-diethyl-[1,3]oxazinane-2,4-dione;
DIETHADION;
Tocen;
Lepton;
Ledosten;
Dietroxin;
5,5-diethyl-dihydro-[1,3]oxazine-2,4-dione
- CAS No.：702-54-5
- 分子式：
C8H13NO3
- 分子量：171.1937
- 精确分子量：171.09000
- PSA：55.40000
- InChI：The Key: ORTYMGHCFWKXHO-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.069g/cm3
- 折射率：
- 1.44
安全信息
- 密度：
- 1.069g/cm3
- 折射率：
- 1.44
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RP6300000
- CHEMICAL NAME :
- 2H-1,3-Oxazine-2,4(3H)-dione, 5,5-diethyldihydro-
- CAS REGISTRY NUMBER :
- 702-54-5
- BEILSTEIN REFERENCE NO. :
- 0133129
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C8-H13-N-O3
- MOLECULAR WEIGHT :
- 171.22
- WISWESSER LINE NOTATION :
- T6OVMVTJ E2 E2
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 :
- 71 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 13,244,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 32 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 13,244,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 39 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 13,244,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 81 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,282,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 49 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,281,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 61 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,281,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 32 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 13,244,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 45 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,282,1970 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4550 mg/kg/26W-I
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Related to Chronic Data - death
- REFERENCE :
- JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 13,244,1961
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）:1.1
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:2
5.互变异构体数量:3
6.拓扑分子极性表面积:55.4
7.重原子数量:12
8.表面电荷:0
9.复杂度:208
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
