心菊内酯

心菊内酯 基本信息
CAS号 6754-13-8 分子式 C15H18O4
分子量 262.30100 精确质量  262.12100
PSA  63.60000 LogP  1.24630

等价的CAS号:

5945-41-5,6754-13-8,68330-47-2,70981-15-6,73465-49-3,73680-94-1,97643-91-9,97995-99-8,110716-87-5

基本信息 展开↓

CAS号:
6754-13-8
3D弹球模型:
立即前往扯扯看
分子式:
C15H18O4
分子量:
262.30100
中文名称:
心菊内酯
英文名称:
helenalin
中文别名:
心菊内酯
英文别名:
helenalin;
dl-Mexicanin I;
Helenalin A;
HELENALIN;
PF 56;
(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
精确分子量/精确质量:
262.12100
极性分子表面积/PSA:
63.60000
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。
InChI:
The Key: ZVLOPMNVFLSSAA-SHVHVPNISA-N

物化性质展开↓

密度:
1.25g/cm3
熔点:
167-168ºC
沸点:
473ºC at 760 mmHg
闪点:
179.9ºC
折射率:
1.565

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
BD9630000
CHEMICAL NAME :
Ambrosa-2,11(13)-dien-12-oic acid, 6-alpha,8-beta-dihydroxy-4-oxo-, 12,8-lactone
CAS REGISTRY NUMBER :
6754-13-8
BEILSTEIN REFERENCE NO. :
0028081
LAST UPDATED :
199712
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C15-H18-O4
MOLECULAR WEIGHT :
262.33
WISWESSER LINE NOTATION :
T C575 DYVO MV KUTJ A1 BQ DU1 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 :
125 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - food intake (animal) Gastrointestinal - peritonitis
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
85 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - domestic
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
45 mg/kg/3D-I
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in spleen weight Endocrine - changes in thymus weight
TYPE OF TEST :
DNA inhibition

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
780 ppb
REFERENCE :
BSECBU Biochemical Systematics and Ecology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.2- 1974- Volume(issue)/page/year: 13,365,1985

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):1.4

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:0

5.互变异构体数量:3

6.拓扑分子极性表面积:63.6

7.重原子数量:19

8.表面电荷:0

9.复杂度:506

10.同位素原子数量:0

11.确定原子立构中心数量:6

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

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