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Record Information
HMDB Statusexpected
Creation Date2024-02-21 00:04:41 UTC
Update Date2025-03-21 18:28:40 UTC
HMDB IDHMDB0033969
Metabolite Identification
DeepMet IDDMID00073390
NameBenzyl isothiocyanate
Frequency40.6
Structure
Chemical FormulaC8H7NS
Molecular Mass149.0299
SMILESS=C=NCc1ccccc1
InChI KeyMDKCFLQDBWCQCV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass benzyl isothiocyanates
Direct Parent benzyl isothiocyanates
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • isothiocyanates
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • isothiocyanate
  • organic 1,3-dipolar compound
  • organosulfur compound
  • propargyl-type 1,3-dipolar organic compound
  • aromatic homomonocyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • benzyl isothiocyanate
  • hydrocarbon derivative
  • organic nitrogen compound