19-Norpregn-4-en-20-yne-3,17-diol,(3b,17a)-
- 中文别名：炔诺醇
- 中文释义：炔诺醇
- 英文别名：ethynodiol;
Etinodiol;
Ethinodiol;
Etinodiol [INN-Spanish];
Etinodiolo [DCIT];
Etynodiol;
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;
Etynodiolum;
Etynodiolum [INN-Latin];
Etynodiol [INN:BAN]
- CAS No.：1231-93-2
- 分子式：
C20H28O2
- 分子量：300.44
- 精确分子量：300.20900
- PSA：40.46000
- InChI：The Key: JYILPERKVHXLNF-NQSKYXKOSA-N
- 分子结构式：
物化性质
- 密度：
- 1.15g/cm3
- 沸点：
- 444ºC at 760mmHg
- 闪点：
- 201.9ºC
- 折射率：
- 1.585
- 蒸汽压：
- 9.46E-10mmHg at 25°C
安全信息
- 密度：
- 1.15g/cm3
- 沸点：
- 444ºC at 760mmHg
- 闪点：
- 201.9ºC
- 折射率：
- 1.585
- 蒸汽压：
- 9.46E-10mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RC8961500
- CHEMICAL NAME :
- 19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol
- CAS REGISTRY NUMBER :
- 1231-93-2
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C20-H28-O2
- MOLECULAR WEIGHT :
- 300.48
- WISWESSER LINE NOTATION :
- L E5 B666 MUTJ E1 FQ F1UU1 OQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 12 mg/kg
- SEX/DURATION :
- female 6-20 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
- REFERENCE :
- SCIEAS Science. (American Assoc. for the Advancement of Science, 1333 H St., NW, Washington, DC 20005) V.1- 1895- Volume(issue)/page/year: 211,1171,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 100 mg/kg
- SEX/DURATION :
- female 17-20 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - urogenital system
- REFERENCE :
- ECJPAE Endocrinologia Japonica. (Japan Pub. Trading Co., Ltd., POB 5030, Tokyo International, Tokyo, Japan) V.1- 1954- Volume(issue)/page/year: 24,77,1977
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 200 ug/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- REFERENCE :
- 85GRAA "The Control of Fertility," Pincus, G., New York, Academic Press, 1965 Volume(issue)/page/year: -,57,1965
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）:无
2.氢键供体数量:2
3.氢键受体数量:2
4.可旋转化学键数量:1
5.互变异构体数量:无
6.拓扑分子极性表面积:40.5
7.重原子数量:22
8.表面电荷:0
9.复杂度:555
10.同位素原子数量:0
11.确定原子立构中心数量:7
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
