| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:54:47 UTC |
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| Update Date | 2025-03-21 18:04:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00050004 |
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| Frequency | 65.8 |
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| Structure | |
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| Chemical Formula | C8H10ClNO4S |
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| Molecular Mass | 251.0019 |
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| SMILES | NCCc1ccc(OS(=O)(=O)O)c(Cl)c1 |
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| InChI Key | BIVADTMCXZKPNR-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 derivativesmonoalkylaminesorganic oxidesorganochloridesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsphenoxy compoundssulfuric acid monoesters |
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| Substituents | monocyclic benzene moietysulfuric acid monoesterorganochlorideorganohalogen compoundphenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundaryl chloridechlorobenzenearyl halidearomatic homomonocyclic compoundorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundhalobenzenephenoxy compoundsulfuric acid esterorganooxygen compound |
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