CAS No.52205-73-9,(17-beta)-Estra-1,3,5(10)-triene-3,17-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogenphosphate) disodium salt Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	52205-73-9
Name:	(17-beta)-Estra-1,3,5(10)-triene-3,17-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogenphosphate) disodium salt

Formula:	C₂₃H₃₀Cl₂NNa₂O₆P
Molecular Weight:	566.41
Synonyms:	Estra-1,3,5(10)-triene-3,17-diol(17b)-,3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), disodium salt (9CI);Emcyt;Estramustine phosphate disodium;Estramustine phosphatedisodium salt;Ro 21-8837/001;
EINECS:	257-735-7
Density:	1.253 g/cm³
Boiling Point:	661.2 °C at 760 mmHg
Flash Point:	353.7 °C
Hazard Symbols:	Xi
Risk Codes:	37
Safety:	26
PSA:	111.77000
LogP:	6.17540

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Chemistry

Empirical Formula: C₂₃H₃₀Cl₂NNa₂O₆P
Molecular Weight: 564.3467
EINECS: 257-735-7
Flash Point: 353.7 °C
Enthalpy of Vaporization: 102.21 kJ/mol
Boiling Point: 661.2 °C at 760 mmHg
Vapour Pressure: 2.21E-18 mmHg at 25 °C
Product Categories of Estramustine phosphate sodium (CAS NO.52205-73-9): Active Pharmaceutical Ingredients
Structure of Estramustine phosphate sodium (CAS NO.52205-73-9):

H-Bond Donor: 0
H-Bond Acceptor: 6
IUPAC Name: Disodium[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
Canonical SMILES: CC12CCC3C(C1CCC2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4OC
InChIKey: IIUMCNJTGSMNRO-VVSKJQCTSA-L

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 3gm/kg (3000mg/kg)	GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
mouse	LD50	intravenous	380mg/kg (380mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
mouse	LD50	oral	> 12gm/kg (12000mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
mouse	LD50	subcutaneous	5200mg/kg (5200mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
rabbit	LD50	oral	5655mg/kg (5655mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
rat	LD50	intravenous	208mg/kg (208mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
rat	LD50	oral	5400mg/kg (5400mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
rat	LD50	subcutaneous	9gm/kg (9000mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.

Safety Profile

Poison by intravenous route. Mildly toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Na₂O, NO_x, Cl⁻, and PO_x.

Specification

Estramustine phosphate sodium (CAS NO.52205-73-9) also can be called Emcyt and Estracyt .