| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:00 UTC |
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| Update Date | 2025-03-25 00:45:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02148797 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H14INO4S |
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| Molecular Mass | 418.9688 |
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| SMILES | NCCc1ccc(OS(=O)(=O)c2ccc(O)cc2)c(I)c1 |
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| InChI Key | WKOQBOZXNCOMSG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | benzenoids |
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| Class | benzene and substituted derivatives |
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| Subclass | benzenesulfonic acids and derivatives |
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| Direct Parent | benzenesulfonate esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsaryl iodidesarylsulfonic acids and derivativesbenzenesulfonyl compoundshydrocarbon derivativesiodobenzenesmonoalkylaminesorganic oxidesorganoiodidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsorganosulfonic acid estersphenoxy compoundssulfonyls |
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| Substituents | organosulfonic acid or derivativesbenzenesulfonate ester1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganohalogen compoundiodobenzeneorganoiodideorganic oxideorganonitrogen compoundorganopnictogen compoundbenzenesulfonyl grouporganosulfonic acid esteraryl halidearomatic homomonocyclic compoundsulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativesphenolhydrocarbon derivativeprimary aliphatic aminearyl iodideorganic nitrogen compoundhalobenzenephenoxy compoundorganooxygen compound |
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