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托考贝特 基本信息
- 中文名称：
- 托考贝特
- 中文别名：
- 托考贝特
- 英文名称：
- Propanoic acid,2-(4-chlorophenoxy)-2-methyl-,(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ylester, rel-
- 英文别名：
- (2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4 -dihydro-2H-chromen-6-yl 2-(4-chlorophenoxy)-2-methylpropanoate;
Propanoic acid,2-(4-chlorophenoxy)-2-methyl-,(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ylester, rel-
- CAS No.：
- 50465-39-9
- 分 子 式：
- C39H59ClO4
- 分 子 量：
- 627.43
- 精确分子量：
- 626.41000
- PSA：
- 44.76000
- 安全术语：
- Mildly toxic by ingestion. When heated to decomposition it emits toxic fumes of Cl−.
- 分子结构式：
-
- SDS：
- 查看
托考贝特 物化性质
- 密度：
- 1.019g/cm3
- 沸点：
- 670.7ºC at 760 mmHg
- 闪点：
- 150.8ºC
- 折射率：
- 1.512
托考贝特 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UA2458000
- CHEMICAL NAME :
- Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-,
3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-
trimethyltridecyl)-2H-1-benzopyran-6-yl ester,
(2R(4R,8R))-
- CAS REGISTRY NUMBER :
- 50465-39-9
- LAST UPDATED :
- 199509
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C39-H59-Cl-O4
- MOLECULAR WEIGHT :
- 627.43
- WISWESSER LINE NOTATION :
- T66 BOT&J C3Y1&3Y1&3Y1&1 C1 G1 HOVX1&1&OR DG& I1
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 :
- >15 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >10 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >15 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >10 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >10 gm/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
Behavioral - muscle contraction or spasticity
Skin and Appendages - hair
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 130 gm/kg/30D-I
- TOXIC EFFECTS :
- Blood - changes in leukocyte (WBC) count
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - phosphatases
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - transaminases
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 410 gm/kg/13W-I
- TOXIC EFFECTS :
- Blood - changes in leukocyte (WBC) count
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - dehydrogenases
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - transaminases
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,441,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 546 gm/kg/26W-I
- TOXIC EFFECTS :
- Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - dehydrogenases
Biochemical - Metabolism (Intermediary) - lipids including transport
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,441,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 78 gm/kg/30D-I
- TOXIC EFFECTS :
- Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - phosphatases
Biochemical - Enzyme inhibition, induction, or change in blood or tissue
levels - transaminases
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180,
Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,1,1978
托考贝特 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）:13.7
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:17
5.互变异构体数量:无
6.拓扑分子极性表面积:44.8
7.重原子数量:44
8.表面电荷:0
9.复杂度:851
10.同位素原子数量:0
11.确定原子立构中心数量:3
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
