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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:38:09 UTC
Update Date2025-03-25 00:45:49 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02151465
Frequency0.5
Structure
Chemical FormulaC16H9Cl2NO3
Molecular Mass332.9959
SMILESN#Cc1ccc2c(c1)COC2(C(=O)O)c1ccc(Cl)c(Cl)c1
InChI KeyHNDZCEILKODJNN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classisocoumarans
Subclass isocoumarans
Direct Parent isocoumarans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • aryl chlorides
  • carbonyl compounds
  • carboxylic acids
  • dialkyl ethers
  • dichlorobenzenes
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • nitriles
  • organic oxides
  • organochlorides
  • organonitrogen compounds
  • organopnictogen compounds
  • oxacyclic compounds
    • Substituents
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • nitrile
  • carboxylic acid
  • organochloride
  • carboxylic acid derivative
  • organohalogen compound
  • dialkyl ether
  • organic oxide
  • isocoumaran
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • 1,2-dichlorobenzene
  • carbonitrile
  • aryl chloride
  • chlorobenzene
  • aryl halide
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • halobenzene
  • organooxygen compound