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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:57:25 UTC
Update Date2025-03-25 00:52:40 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02195286
Frequency0.5
Structure
Chemical FormulaC18H16ClN
Molecular Mass281.0971
SMILESCC1CCC(c2ccc(Cl)cc2)c2ccc(C#N)cc21
InChI KeyBBCNRIYEBQMMFQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classtetralins
Subclass tetralins
Direct Parent tetralins
Geometric Descriptor aromatic homopolycyclic compounds
Alternative Parents
  • aryl chlorides
  • chlorobenzenes
  • hydrocarbon derivatives
  • nitriles
  • organochlorides
  • organonitrogen compounds
  • organopnictogen compounds
    • Substituents
  • aryl chloride
  • chlorobenzene
  • tetralin
  • monocyclic benzene moiety
  • nitrile
  • organochloride
  • aromatic homopolycyclic compound
  • organohalogen compound
  • aryl halide
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • halobenzene
  • carbonitrile