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Record Information
HMDB Statusdetected
Creation Date2024-02-21 14:52:01 UTC
Update Date2025-03-25 00:50:47 UTC
HMDB IDHMDB0243967
Metabolite Identification
DeepMet IDDMID02183108
Name1-Nitropyrene
Frequency0.5
Structure
Chemical FormulaC16H9NO2
Molecular Mass247.0633
SMILESO=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChI KeyALRLPDGCPYIVHP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classpyrenes
Subclass pyrenes
Direct Parent pyrenes
Geometric Descriptor aromatic homopolycyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • nitroaromatic compounds
  • nitronaphthalenes
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • phenanthrenes and derivatives
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • nitroaromatic compound
  • phenanthrene
  • allyl-type 1,3-dipolar organic compound
  • aromatic homopolycyclic compound
  • organic 1,3-dipolar compound
  • 2-nitronaphthalene
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • pyrene
  • organic oxide
  • 1-nitronaphthalene
  • naphthalene
  • organic oxygen compound
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic oxoazanium
  • organic hyponitrite