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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:08:05 UTC
Update Date2025-03-25 00:56:40 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02220046
Frequency0.5
Structure
Chemical FormulaC10H13NO3
Molecular Mass195.0895
SMILESCc1cc(C(C)C)c(O)c([N+](=O)[O-])c1
InChI KeyNDFPMOYETRFNDO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass nitrophenols
Direct Parent nitrophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • cumenes
  • hydrocarbon derivatives
  • nitroaromatic compounds
  • nitrobenzenes
  • nitrotoluenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organooxygen compounds
  • organopnictogen compounds
  • para cresols
  • phenylpropanes
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • monocyclic benzene moiety
  • allyl-type 1,3-dipolar organic compound
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • phenylpropane
  • organic oxide
  • p-cresol
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • cumene
  • organic oxoazanium
  • nitrophenol
  • nitrobenzene
  • nitroaromatic compound
  • nitrotoluene
  • organic 1,3-dipolar compound
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • toluene
  • organooxygen compound
  • organic hyponitrite