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Substance Name: 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)
RN: 117596-45-9
InChIKey: LVQDEVDOZNYMPQ-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H25-N3-O-S.2C4-H4-O4.H2-O

Molecular Weight

  • 587.6467
 
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Names and Synonyms

  • 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)

Registry Numbers

CAS Registry Number

  • 117596-45-9

System Generated Number

  • 0117596459

Molecular Formulas

Molecular Formula

  • C20-H25-N3-O-S.2C4-H4-O4.H2-O

Molecular Formula Fragments

  • C20-H25-N3-O-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C20H25N3OS.2C4H4O4/c21-20(23-12-10-22(11-13-23)14-15-24)16-17-6-4-5-9-19(17)25-18-7-2-1-3-8-18;2*5-3(6)1-2-4(7)8/h1-9,21,24H,10-16H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

LVQDEVDOZNYMPQ-LVEZLNDCSA-N

Smiles

c1ccc(cc1)Sc2c(cccc2)CC(=N)N3CCN(CC3)CCO.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 oral > 2130mg/kg (2130mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 53, Pg. 381, 1988.