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Record Information
HMDB Statusdetected
Creation Date2024-02-20 23:54:30 UTC
Update Date2025-03-21 18:04:15 UTC
HMDB IDHMDB0254594
Metabolite Identification
DeepMet IDDMID00049329
NameMethyl isocyanate
Frequency66.9
Structure
Chemical FormulaC2H3NO
Molecular Mass57.0215
SMILESCN=C=O
InChI KeyHAMGRBXTJNITHG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic nitrogen compounds
Classorganonitrogen compounds
Subclass isocyanates
Direct Parent isocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • imines
  • organic oxides
  • organooxygen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • imine
  • isocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organic oxygen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organooxygen compound