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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:13:06 UTC
Update Date2025-03-25 00:58:30 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02231218
Frequency0.5
Structure
Chemical FormulaC9H11NO2S
Molecular Mass197.051
SMILESCCCSc1ccc([N+](=O)[O-])cc1
InChI KeyZKRRTBXZRJXUJO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass nitrobenzenes
Direct Parent nitrobenzenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • alkylarylthioethers
  • hydrocarbon derivatives
  • nitroaromatic compounds
  • organic oxides
  • organic oxoanionic compounds
  • organic oxoazanium compounds
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
  • thiophenol ethers
  • thiophenols
    • Substituents
  • allyl-type 1,3-dipolar organic compound
  • alkylarylthioether
  • organosulfur compound
  • aryl thioether
  • organic nitro compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • thiophenol
  • thiophenol ether
  • c-nitro compound
  • organonitrogen compound
  • organopnictogen compound
  • organic oxoazanium
  • nitrobenzene
  • nitroaromatic compound
  • sulfenyl compound
  • organic 1,3-dipolar compound
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • thioether
  • hydrocarbon derivative
  • organic nitrogen compound
  • organic hyponitrite