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Substance Name: 1,3-Benzenediol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
RN: 127906-28-9
InChIKey: WQBXBEXKCHIDCS-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H17-N-O2-S.C4-H4-O4

Molecular Weight

  • 391.4419
 
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Names and Synonyms

Synonym

  • 4-((2-((Dimethylamino)methyl)phenyl)thio)-1,3-benzenediol (Z)-2-butenedioate (1:1) (salt)

Systematic Name

  • 1,3-Benzenediol, 4-((2-((dimethylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 127906-28-9

System Generated Number

  • 0127906289

Molecular Formulas

Molecular Formula

  • C15-H17-N-O2-S.C4-H4-O4

Molecular Formula Fragments

  • C15-H17-N-O2-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C15H17NO2S.C4H4O4/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18;5-3(6)1-2-4(7)8/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

WQBXBEXKCHIDCS-WLHGVMLRSA-N

Smiles

CN(C)Cc1ccccc1Sc2ccc(cc2O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 299mg/kg (299mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 3294, 1989.