| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:10:30 UTC |
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| Update Date | 2025-03-21 18:31:43 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00087238 |
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| Frequency | 32.6 |
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| Structure | |
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| Chemical Formula | C6H4ClNO6S |
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| Molecular Mass | 252.9448 |
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| SMILES | O=[N+]([O-])c1cc(Cl)ccc1OS(=O)(=O)O |
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| InChI Key | ZJCUCQMEUZNACV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | organic sulfuric acids and derivatives |
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| Subclass | arylsulfates |
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| Direct Parent | phenylsulfates |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | aryl chlorideschlorobenzeneshydrocarbon derivativesnitroaromatic compoundsnitrobenzenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganochloridesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundspropargyl-type 1,3-dipolar organic compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoesterorganochlorideallyl-type 1,3-dipolar organic compoundorganohalogen compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundphenylsulfateorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumnitrobenzenenitroaromatic compoundaryl chloridechlorobenzeneorganic 1,3-dipolar compoundaryl halidearomatic homomonocyclic compoundorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundhalobenzenephenoxy compoundsulfuric acid esterorganooxygen compoundorganic hyponitrite |
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