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Substance Name: 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-(4-(2-(methylthio)ethyl)-1-piperazinyl)-, ethanedioate, hydrate (2:2:1)
RN: 88701-83-1
InChIKey: XRSXEUZFHSOLKT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H24-Cl2-N6-S.1/2C2-H2-O4.1/2H2-O

Molecular Weight

  • 1172.9956
 
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Names and Synonyms

  • 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-(4-(2-(methylthio)ethyl)-1-piperazinyl)-, ethanedioate, hydrate (2:2:1)

Registry Numbers

CAS Registry Number

  • 88701-83-1

System Generated Number

  • 0088701831

Molecular Formulas

Molecular Formula

  • C23-H24-Cl2-N6-S.1/2C2-H2-O4.1/2H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C23-H24-Cl2-N6-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C23H24Cl2N6S.2C2H2O4.H2O/c2*1-32-13-12-29-8-10-30(11-9-29)23-28-27-21-15-26-22(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)31(21)23;2*3-1(4)2(5)6;/h2*2-7,14H,8-13,15H2,1H3;2*(H,3,4)(H,5,6);1H2

InChIKey

XRSXEUZFHSOLKT-UHFFFAOYSA-N

Smiles

n12c(CN=C(c3c1ccc(c3)Cl)c1c(cccc1)Cl)nnc2N1CCN(CC1)CCSC.O.C(=O)(C(=O)O)O.n12c(CN=C(c3c1ccc(c3)Cl)c1c(cccc1)Cl)nnc2N1CCN(CC1)CCSC.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 500mg/kg (500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 48, Pg. 2395, 1983.