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Substance Name: Piperazine, 4-(1-(5-chloro-2-((3,4-dichlorophenyl)thio)phenyl)ethyl)-1-methyl-, (Z)-2-butenedioate, hydrate (1:2:1)
RN: 112446-51-2
InChIKey: KGUXIDIYMUKSOI-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H21-Cl3-N2-S.2C4-H4-O4.H2-O

Molecular Weight

  • 647.9571
 
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Names and Synonyms

  • Piperazine, 4-(1-(5-chloro-2-((3,4-dichlorophenyl)thio)phenyl)ethyl)-1-methyl-, (Z)-2-butenedioate, hydrate (1:2:1)

Registry Numbers

CAS Registry Number

  • 112446-51-2

System Generated Number

  • 0112446512

Molecular Formulas

Molecular Formula

  • C19-H21-Cl3-N2-S.2C4-H4-O4.H2-O

Molecular Formula Fragments

  • C19-H21-Cl3-N2-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C19H21Cl3N2S.2C4H4O4/c1-13(24-9-7-23(2)8-10-24)16-11-14(20)3-6-19(16)25-15-4-5-17(21)18(22)12-15;2*5-3(6)1-2-4(7)8/h3-6,11-13H,7-10H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

KGUXIDIYMUKSOI-LVEZLNDCSA-N

Smiles

CC(N1CCN(CC1)C)c2c(ccc(c2)Cl)Sc3cc(c(cc3)Cl)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 87500ug/kg (87.5mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 52, Pg. 1062, 1987.