危险类别码：

11-20/21/22-36

危险标志：

F,Xn

CHEMICAL IDENTIFICATION

RTECS NUMBER :

KG6125000

CHEMICAL NAME :

Estra-1,3,5,7,9-pentaen-17-one, 3-hydroxy-

CAS REGISTRY NUMBER :

517-09-9

BEILSTEIN REFERENCE NO. :

2335367

LAST UPDATED :

199709

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C18-H18-O2

MOLECULAR WEIGHT :

266.36

WISWESSER LINE NOTATION :

L E5 B666 FVTT&&J E1 OQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Implant

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

1600 ug/kg

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - uterine tumors

REFERENCE :

BSBSAS Boletin de la Sociedad de Biologia de Santiago de Chile. (Santiago, Chile) V.1-12, 1943-55. Discontinued. Volume(issue)/page/year: 8,142,1951

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Implant

SPECIES OBSERVED :

Rodent - hamster

DOSE/DURATION :

640 mg/kg/38W-I

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors

REFERENCE :

CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 43,5200,1983

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Implant

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

17 mg/kg

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - uterine tumors

REFERENCE :

RBBIAL Revista Brasileira de Biologia. Brazilian Review of Biology. (Academia Brasileira de Ciencias, Caixa Postal 229, ZC-00 Rio de Janeiro, Brazil) V.1- 1941- Volume(issue)/page/year: 5,1,1945

计算化学数据

1.疏水参数计算参考值（XlogP）:3.5

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:6

6.拓扑分子极性表面积:37.3

7.重原子数量:20

8.表面电荷:0

9.复杂度:418

10.同位素原子数量:0

11.确定原子立构中心数量:2

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