Molecule structure of Estradiol mustard (CAS NO.22966-79-6) :

IUPAC Name: [(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 
Molecular Weight: 788.6694 g/mol
Molecular Formula: C₄₂H₅₀Cl₄N₂O₄ 
Density: 1.3 g/cm³ 
Boiling Point: 850.8 °C at 760 mmHg 
Flash Point: 468.3 °C
Index of Refraction: 1.618
Molar Refractivity: 211.89 cm³
Molar Volume: 604.7 cm³
Polarizability: 84*10^-24 cm³
Surface Tension: 57.4 dyne/cm 
Enthalpy of Vaporization: 123.63 kJ/mol
Vapour Pressure: 3.08E-29 mmHg at 25 °C
XLogP3: 9.2
H-Bond Acceptor: 6
Rotatable Bond Count: 18
Exact Mass: 788.249519
MonoIsotopic Mass: 786.252469
Topological Polar Surface Area: 59.1
Heavy Atom Count: 52
Complexity: 1120
Defined Atom StereoCenter Count: 5
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)
CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl
InChI: InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1
InChIKey: LRSFXIJGHRPOQQ-VZRQQIPSSA-N

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 9 , 1975,p. 217.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay (gavage); Clear Evidence: mouse NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-59 ,1978. ; No Evidence: rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-59 ,1978. .

Questionable carcinogen with experimental carcinogenic and neoplastigenic data. When heated to decomposition it emits very toxic fumes of Cl⁻ and NO_x. See also ESTRADIOL.
Hazardous Substances Data: 22966-79-6(Hazardous Substances Data)

 Estradiol mustard (CAS NO.22966-79-6) is also called 17b-Estradiol, bis((p-(bis(2-chloroethyl)amino)phenyl)acetate) ; AI3-52864 ; Bis((4-(bis(2-chloroethyl)amino)benzene)acetate)estra-1,3,5(10)-triene-3,17-diol(17beta) ; Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)estra-1,3,5(10)-triene-3,17-beta-diol ; Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)estradiol ; Bis((p-(bis(2-chloroethyl)amino)phenyl)acetate)oestradiol ; CCRIS 283 ; HSDB 7075 ; NCI-C01570 ; NSC 112259 ; Oestradiol mustard . Estradiol mustard (CAS NO.22966-79-6) is off-white powder ans insoluble in water. When heated to decomposition  Estradiol mustard (CAS NO.22966-79-6) emits toxic fumes. Flash point data for Estradiol mustard (CAS NO.22966-79-6) are not available. Estradiol mustard (CAS NO.22966-79-6) is probably combustible.