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Substance Name: Estramustine [USAN:INN:BAN]
RN: 2998-57-4
UNII: 35LT29625A
InChIKey: FRPJXPJMRWBBIH-RBRWEJTLSA-N

Note

  • A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.

Molecular Formula

  • C23-H31-Cl2-N-O3

Molecular Weight

  • 440.4079
 

Classification Codes

  • Alkylating Agents
  • Antineoplastic
  • Antineoplastic Agents
  • Antineoplastic Agents, Alkylating
  • Antineoplastic Agents, Hormonal
  • Mutation Data
  • Noxae

Names and Synonyms

Name of Substance

  • Estramustine
  • Estramustine [USAN:INN:BAN]

MeSH Heading

  • Estramustine

Synonyms

  • 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)
  • BMS 247550
  • BMS-247550
  • EINECS 221-076-3
  • Estra-1,3,5(10)-triene-3,17-diol, 3-(bis(2-chloroethyl)carbamate), (17beta)-
  • Estracyt
  • Estradiol 3-(bis(2-chloroethyl)carbamate)
  • Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)
  • Estramustina
  • Estramustina [INN-Spanish]
  • Estramustine
  • Estramustinum
  • Estramustinum [INN-Latin]
  • LEO 275
  • NSC 89201
  • RO 21-8837
  • Ro 22-2296/000
  • UNII-35LT29625A

Systematic Names

  • Carbamic acid, bis(2-chloroethyl)-, 17beta-hydroxyestra-1,3,5(10)-trien-3-yl ester
  • Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) (9CI)
  • Estra-1,3,5(10)-triene-3,17-diol, 3-(bis(2-chloroethyl)carbamate), (17beta)-
  • Estradiol, 3-(bis(2-chloroethyl)carbamate)
  • Estramustine

Registry Numbers

CAS Registry Number

  • 2998-57-4

FDA UNII

  • 35LT29625A

System Generated Number

  • 0002998574

Structure Descriptors

InChI

1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

InChIKey

FRPJXPJMRWBBIH-RBRWEJTLSA-N

Smiles

C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC(=O)N(CCCl)CCCl

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 104.5 deg C   EXP
log P (octanol-water) 5.500 (none)   EST
Atmospheric OH Rate Constant 3.49E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.