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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:58 UTC
Update Date2025-03-25 00:51:31 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02187577
Frequency0.5
Structure
Chemical FormulaC9H11NO4
Molecular Mass197.0688
SMILESCC(C)(O)c1ccc(O)c([N+](=O)[O-])c1
InChI KeyYRBHFQPQNIVRIN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass nitrophenols
Direct Parent nitrophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • aromatic alcohols
  • hydrocarbon derivatives
  • nitroaromatic compounds
  • nitrobenzenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • phenylpropanes
  • propargyl-type 1,3-dipolar organic compounds
  • tertiary alcohols
    • Substituents
  • aromatic alcohol
  • monocyclic benzene moiety
  • allyl-type 1,3-dipolar organic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • phenylpropane
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • nitrophenol
  • nitrobenzene
  • nitroaromatic compound
  • alcohol
  • organic 1,3-dipolar compound
  • aromatic homomonocyclic compound
  • tertiary alcohol
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound
  • organic hyponitrite