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Record Information
HMDB Statusdetected
Creation Date2024-02-20 23:40:12 UTC
Update Date2025-03-21 17:58:39 UTC
HMDB IDHMDB0246551
Metabolite Identification
DeepMet IDDMID00015833
Name4-Nitrotoluene
Frequency272.4
Structure
Chemical FormulaC7H7NO2
Molecular Mass137.0477
SMILESCc1ccc([N+](=O)[O-])cc1
InChI KeyZPTVNYMJQHSSEA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass nitrobenzenes
Direct Parent nitrobenzenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • nitroaromatic compounds
  • nitrotoluenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • nitroaromatic compound
  • allyl-type 1,3-dipolar organic compound
  • nitrotoluene
  • organic 1,3-dipolar compound
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • aromatic homomonocyclic compound
  • organic oxide
  • organic oxygen compound
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic oxoazanium
  • toluene
  • organic hyponitrite
  • nitrobenzene