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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:07:13 UTC
Update Date2025-03-25 00:56:22 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02218016
Frequency0.5
Structure
Chemical FormulaC8HCl2N3O3
Molecular Mass256.9395
SMILESN#Cc1c(O)c(C#N)c(Cl)c([N+](=O)[O-])c1Cl
InChI KeyCWMIMCRIDWPGAG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classphenols
Subclass nitrophenols
Direct Parent nitrophenols
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl chlorides
  • benzonitriles
  • dichlorobenzenes
  • halophenols
  • hydrocarbon derivatives
  • m-chlorophenols
  • nitriles
  • nitroaromatic compounds
  • nitrobenzenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organochlorides
  • organonitrogen compounds
  • organooxygen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • monocyclic benzene moiety
  • nitrile
  • organochloride
  • allyl-type 1,3-dipolar organic compound
  • organohalogen compound
  • organic nitro compound
  • 1,3-dichlorobenzene
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • nitrophenol
  • carbonitrile
  • nitrobenzene
  • nitroaromatic compound
  • aryl chloride
  • chlorobenzene
  • 3-halophenol
  • 3-chlorophenol
  • organic 1,3-dipolar compound
  • benzonitrile
  • aryl halide
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • halobenzene
  • organooxygen compound
  • organic hyponitrite