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Substance Name: Estramustine phosphate sodium [USAN:BAN:JAN]
RN: 52205-73-9
UNII: IQ856M1R16
InChIKey: IIUMCNJTGSMNRO-VVSKJQCTSA-L

Classification Codes

  • Antineoplastic
  • Drug / Therapeutic Agent
  • Hormone
  • Reproductive Effect

Molecular Formulas

  • C23-H30-Cl2-N-Na2-O6-P
  • C23-H32-Cl2-N-O6-P.2Na

Molecular Weight

  • 564.351
 

Names and Synonyms

Name of Substance

  • Estramustine phosphate sodium [USAN:BAN:JAN]

Synonyms

  • EINECS 257-735-7
  • Emcyt
  • Estracyt
  • Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt
  • Estramustine phosphate disodium
  • Estramustine phosphate sodium
  • Ro 21-8837/001
  • UNII-IQ856M1R16

Systematic Name

  • Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt

Registry Numbers

CAS Registry Number

  • 52205-73-9

FDA UNII

  • IQ856M1R16

System Generated Number

  • 0052205739

Molecular Formulas

Molecular Formulas

  • C23-H30-Cl2-N-Na2-O6-P
  • C23-H32-Cl2-N-O6-P.2Na

Molecular Formula Fragments

  • C23-H32-Cl2-N-O6-P
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1

InChIKey

IIUMCNJTGSMNRO-VVSKJQCTSA-L

Smiles

C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-])OC(=O)N(CCCl)CCCl.[Na+].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 3gm/kg (3000mg/kg) KIDNEY, URETER, AND BLADDER: HEMATURIA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
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) KIDNEY, URETER, AND BLADDER: HEMATURIA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.
rat LD50 subcutaneous 9gm/kg (9000mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1141, 1980.