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Substance Name: Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)
RN: 75219-45-3
InChIKey: BLZFYQBYJHKGPF-CWTAYCDISA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C34-H43-Cl2-N-O5

Molecular Weight

  • 616.622
 
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Names and Synonyms

Synonym

  • KM 2202

Systematic Name

  • Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate)

Registry Numbers

CAS Registry Number

  • 75219-45-3

System Generated Number

  • 0075219453

Structure Descriptors

InChI

1S/C34H43Cl2NO5/c1-34-16-15-28-27-12-10-26(38)21-24(27)7-11-29(28)30(34)13-14-31(34)42-33(40)22-41-32(39)4-2-3-23-5-8-25(9-6-23)37(19-17-35)20-18-36/h5-6,8-10,12,21,28-31,38H,2-4,7,11,13-20,22H2,1H3/t28?,29?,30?,31-,34?/m0/s1

InChIKey

BLZFYQBYJHKGPF-CWTAYCDISA-N

Smiles

C1[C@@H]2[C@@H]3[C@@H](c4c(cc(O)cc4)CC3)CC[C@@]2([C@H](OC(COC(CCCc2ccc(N(CCCl)CCCl)cc2)=O)=O)C1)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg)   British UK Patent Application. Vol. #2028335,
rat LD50 oral 682mg/kg (682mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Kiso to Rinsho. Clinical Report. Vol. 20, Pg. 3441, 1986.