| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:22:04 UTC |
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| Update Date | 2025-03-25 01:01:49 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02251841 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C7H6N2O6S2 |
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| Molecular Mass | 277.9667 |
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| SMILES | O=[N+]([O-])c1ccc(NC(=S)OS(=O)(=O)O)cc1 |
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| InChI Key | KPAQXLGHTDKOCY-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 | nitrobenzenes |
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| Direct Parent | nitrobenzenes |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | hydrocarbon derivativesnitroaromatic compoundsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsorganosulfur compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | nitroaromatic compoundsulfuric acid monoesterorganic sulfuric acid or derivativesallyl-type 1,3-dipolar organic compoundorganic 1,3-dipolar compoundorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundorganic oxideorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumsulfuric acid esterorganooxygen compoundorganic hyponitritenitrobenzene |
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