| Record Information |
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| HMDB Status | detected |
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| Creation Date | 2024-02-20 23:55:32 UTC |
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| Update Date | 2025-03-21 18:04:36 UTC |
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| HMDB ID | HMDB0245952 |
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| Metabolite Identification |
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| DeepMet ID | DMID00051706 |
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| Name | 3-Nitrotoluene |
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| Frequency | 63.1 |
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| Structure | |
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| Chemical Formula | C7H7NO2 |
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| Molecular Mass | 137.0477 |
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| SMILES | Cc1cccc([N+](=O)[O-])c1 |
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| InChI Key | QZYHIOPPLUPUJF-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 compoundsnitrotoluenesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | nitroaromatic compoundallyl-type 1,3-dipolar organic compoundnitrotolueneorganic 1,3-dipolar compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundaromatic homomonocyclic compoundorganic oxideorganic oxygen compoundc-nitro compoundorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganic oxoazaniumtolueneorganic hyponitritenitrobenzene |
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