rehmannic acid

物化性质

蒸汽压：

0mmHg at 25°C

安全信息

蒸汽压：

0mmHg at 25°C

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

RK0252000

CHEMICAL NAME :

Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-

CAS REGISTRY NUMBER :

467-81-2

LAST UPDATED :

199012

DATA ITEMS CITED :

1

MOLECULAR FORMULA :

C35-H52-O5

MOLECULAR WEIGHT :

552.87

WISWESSER LINE NOTATION :

L F6 E6 B666 TV DUTJ A1 H1 H1 JOVY1&U2 KVQ N1 O1 S1 S1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - domestic

DOSE/DURATION :

65 mg/kg

TOXIC EFFECTS :

Behavioral - food intake (animal) Gastrointestinal - decreased motility or constipation Liver - jaundice, other or unclassified

REFERENCE :

AUVJA2 Australian Veterinary Journal. (Australian Veterinary Assoc., Executive Director, 134-136 Hampden Road, Artarmon, N.S.W., Australia) V.2- 1927- Volume(issue)/page/year: 53,230,1977

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）:7.8

2.氢键供体数量:1

3.氢键受体数量:5

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积:80.7

7.重原子数量:40

8.表面电荷:0

9.复杂度:1190

10.同位素原子数量:0

11.确定原子立构中心数量:8

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:1

14.不确定化学键立构中心数量:0

15.共价键单元数量:1