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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:53:39 UTC
Update Date2025-03-25 00:51:25 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02186854
Frequency0.5
Structure
Chemical FormulaC9H12N2O2
Molecular Mass180.0899
SMILESNCCCc1ccc([N+](=O)[O-])cc1
InChI KeyWEAIFQNRMFIGTR-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
  • monoalkylamines
  • nitroaromatic compounds
  • 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
  • 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
  • primary aliphatic amine
  • organic nitrogen compound
  • organic oxoazanium
  • organic hyponitrite
  • nitrobenzene