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Substance Name: 1,5-Pentanedione, 2-((bis(2-chloroethyl)amino)methyl)-1,5-bis(p-ethoxyphenyl)-4-methylene-, hydrochloride
RN: 101684-61-1
InChIKey: WUMCLZQRDJWWPQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C27-H33-Cl2-N-O4.Cl-H

Molecular Weight

  • 542.9276
 
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Names and Synonyms

Synonym

  • 2-((Bis(2-chloroethyl)amino)methyl)-1,5-bis(4-ethoxyphenyl)-4-methylene-1,5-pentanedione HCl

Systematic Name

  • 1,5-Pentanedione, 2-((bis(2-chloroethyl)amino)methyl)-1,5-bis(p-ethoxyphenyl)-4-methylene-, hydrochloride

Registry Numbers

CAS Registry Number

  • 101684-61-1

System Generated Number

  • 0101684611

Molecular Formulas

Molecular Formula

  • C27-H33-Cl2-N-O4.Cl-H

Molecular Formula Fragments

  • C27-H33-Cl2-N-O4
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C27H33Cl2NO4.ClH/c1-4-33-24-10-6-21(7-11-24)26(31)20(3)18-23(19-30(16-14-28)17-15-29)27(32)22-8-12-25(13-9-22)34-5-2;/h6-13,23H,3-5,14-19H2,1-2H3;1H

InChIKey

WUMCLZQRDJWWPQ-UHFFFAOYSA-N

Smiles

CCOc1ccc(cc1)C(=O)C(CC(=C)C(=O)c2ccc(cc2)OCC)CN(CCCl)CCCl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 1gm/kg (1000mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 448, 1985.