雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯; (17b)-雌甾-1,3,5(10)-三烯-3,17b-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯
- 中文名称：
- 雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯; (17b)-雌甾-1,3,5(10)-三烯-3,17b-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯
- 中文别名：
- 雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯;
(17B)-雌甾-1,3,5(10)-三烯-3,17B-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯
- 英文名称：
- Estra-1,3,5(10)-triene-3,17-diol(17b)-,3,17-bis[4-[bis(2-chloroethyl)amino]benzeneacetate]
- 英文别名：
- [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate;
Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)estradiol;
Oestradiol mustard;
Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)oestradiol;
Estradiol mustard
- CAS No.：
- 22966-79-6
- 分 子 式：
-
C42H50Cl4N2O4
- 分 子 量：
- 788.67
- 精确分子量：
- 786.25200
- PSA：
- 59.08000
- InChI：
- The Key: LRSFXIJGHRPOQQ-VZRQQIPSSA-N3
- 危险品标志：
-
- 风险术语：
-
- 安全术语：
-
- 分子结构式：
-
- SDS：
- 查看
雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯; (17b)-雌甾-1,3,5(10)-三烯-3,17b-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯 物化性质
- 密度：
- 1.3
- 熔点：
- 40-65ºC (freeze dried)
- 沸点：
- 850.8ºC at 760mmHg
- 闪点：
- 468.3ºC
- 折射率：
- 1.625
- 蒸汽压：
- 3.43E-28mmHg at 25°C
雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯; (17b)-雌甾-1,3,5(10)-三烯-3,17b-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KG7300000
- CHEMICAL NAME :
- Estra-1,3,5(10)-triene-3,17-beta-diol,
bis(p-(bis(2-chloroethylamino)phenyl)acetate)
- CAS REGISTRY NUMBER :
- 22966-79-6
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C42-H50-Cl4-N2-O4
- MOLECULAR WEIGHT :
- 788.74
- WISWESSER LINE NOTATION :
- L E5 B666TTT&J E1 FOV1R DN2G2G& OOV1R DN2G2G
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 560 mg/kg/14D-I
- TOXIC EFFECTS :
- Gastrointestinal - nausea or vomiting
Nutritional and Gross Metabolic - weight loss or decreased weight gain
Nutritional and Gross Metabolic - changes in potassium
- REFERENCE :
- CCYPBY Cancer Chemotherapy Reports, Part 3. (Washington, DC) V.1-6,
1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year:
4,121,1973
** TUMORIGENIC DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2340 mg/kg/52W-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Lungs, Thorax, or Respiration - tumors
Blood - lymphoma, including Hodgkin's disease
- REFERENCE :
- NCITR* National Cancer Institute Carcinogenesis Technical Report Series.
(Bethesda, MD) No.0-205. For publisher information, see NTPTR*.
Volume(issue)/page/year: NCI-TR-59,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 480 mg/kg/8W-I
- TOXIC EFFECTS :
- Tumorigenic - neoplastic by RTECS criteria
Lungs, Thorax, or Respiration - tumors
- REFERENCE :
- CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut
Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year:
33,3069,1973
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4680 mg/kg/1Y-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Gastrointestinal - tumors
Blood - lymphoma, including Hodgkin's disease
- REFERENCE :
- NCITR* National Cancer Institute Carcinogenesis Technical Report Series.
(Bethesda, MD) No.0-205. For publisher information, see NTPTR*.
Volume(issue)/page/year: NCI-TR-59,1978
*** REVIEWS ***
IARC Cancer Review:Animal Limited Evidence
IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals
to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210)
V.1- 1972- Volume(issue)/page/year: 9,217,1975
IARC Cancer Review:Human No Adequate Data
IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals
to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210)
V.1- 1972- Volume(issue)/page/year: 9,217,1975
IARC Cancer Review:Group 3
IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49
Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year:
7,56,1987
雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯; (17b)-雌甾-1,3,5(10)-三烯-3,17b-二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯 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:0
3.氢键受体数量:6
4.可旋转化学键数量:18
5.互变异构体数量:无
6.拓扑分子极性表面积:59.1
7.重原子数量:52
8.表面电荷:0
9.复杂度:1120
10.同位素原子数量:0
11.确定原子立构中心数量:5
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
