22966-79-6

• 常用中文名：雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯
• 常用英文名：Estradiol bis[4-[bis(2-chloroethyl)amino]benzeneacetate]
• CAS号：22966-79-6
• 分子式：C₄₂H₅₀Cl₄N₂O₄
• 分子量：788.66900
• 发布时间：2018-12-25 20:33:57
• 更新时间：2024-04-03 11:37:03

名称

• 中文名: 雌二醇双[4-[二(2-氯乙基)氨基]苯乙酸]酯
• 英文名: [(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
• 中文别名: (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
• 英文别名: Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)estradiol; Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)oestradiol; Estradiol mustard; Oestradiol mustard

物化性质

• 密度: 1.3
• 沸点: 850.8ºC at 760mmHg
• 熔点: 40-65ºC (freeze dried)
• 分子式: C₄₂H₅₀Cl₄N₂O₄
• 分子量: 788.66900
• 闪点: 468.3ºC
• 精确质量: 786.25200
• PSA: 59.08000
• LogP: 9.41330
• 蒸汽压: 3.43E-28mmHg at 25°C
• 折射率: 1.625
• 计算化学:

  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

毒性和生态

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