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Substance Name: 1,4-Benzenediol, 2-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
RN: 127906-52-9
InChIKey: FKJACHKCPOEXNH-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H13-N-O2-S.C4-H4-O4

Molecular Weight

  • 363.3883
 
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Names and Synonyms

Synonym

  • 2-((2-(Aminomethyl)phenyl)thio)-1,4-benzenediol (Z)-2-butenedioate (1:1) (salt)

Systematic Name

  • 1,4-Benzenediol, 2-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 127906-52-9

System Generated Number

  • 0127906529

Molecular Formulas

Molecular Formula

  • C13-H13-N-O2-S.C4-H4-O4

Molecular Formula Fragments

  • C13-H13-N-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C13H13NO2S.C4H4O4/c14-8-9-3-1-2-4-12(9)17-13-7-10(15)5-6-11(13)16;5-3(6)1-2-4(7)8/h1-7,15-16H,8,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

FKJACHKCPOEXNH-WLHGVMLRSA-N

Smiles

c1ccc(c(c1)CN)Sc2cc(ccc2O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 879mg/kg (879mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 3294, 1989.