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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:44:51 UTC
Update Date2025-03-25 00:48:11 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02166706
Frequency0.5
Structure
Chemical FormulaC8H9N2O4+
Molecular Mass197.0557
SMILESCC(=O)Nc1cc([N+](=O)O)ccc1O
InChI KeyPDNYCAZOQCRABZ-UHFFFAOYSA-O
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass nitrophenols
Direct Parent nitrophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • acetamides
  • acetanilides
  • carbonyl compounds
  • carboxylic acids and derivatives
  • hydrocarbon derivatives
  • n-acetylarylamines
  • nitroaromatic compounds
  • nitrobenzenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary carboxylic acid amides
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • n-acetylarylamine
  • allyl-type 1,3-dipolar organic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • n-arylamide
  • carboxylic acid derivative
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • nitrophenol
  • acetamide
  • nitrobenzene
  • nitroaromatic compound
  • acetanilide
  • organic 1,3-dipolar compound
  • carboxamide group
  • aromatic homomonocyclic compound
  • anilide
  • secondary carboxylic acid amide
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound
  • organic hyponitrite