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Substance Name: Phenol, 3-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
RN: 127906-51-8
InChIKey: WJNDEWBILUBGKW-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H13-N-O-S.C4-H4-O4

Molecular Weight

  • 347.3893
 
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Names and Synonyms

Synonym

  • 3-((2-(Aminomethyl)phenyl)thio)phenol (Z)-2-butenedioate (1:1) (salt)

Systematic Name

  • Phenol, 3-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 127906-51-8

System Generated Number

  • 0127906518

Molecular Formulas

Molecular Formula

  • C13-H13-N-O-S.C4-H4-O4

Molecular Formula Fragments

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

Structure Descriptors

InChI

1S/C13H13NOS.C4H4O4/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;5-3(6)1-2-4(7)8/h1-8,15H,9,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

WJNDEWBILUBGKW-WLHGVMLRSA-N

Smiles

c1ccc(c(c1)CN)Sc2cccc(c2)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 751mg/kg (751mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 3294, 1989.