| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:50:49 UTC |
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| Update Date | 2025-03-25 00:50:20 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02180381 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H8N2O2 |
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| Molecular Mass | 176.0586 |
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| SMILES | COc1ccc(C#N)cc1C(N)=O |
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| InChI Key | NDSDUSUVLNDAMP-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 | benzoic acids and derivatives |
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| Direct Parent | benzamides |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alkyl aryl ethersanisolesbenzonitrilesbenzoyl derivativescarboxylic acids and derivativeshydrocarbon derivativesmethoxybenzenesnitrilesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsprimary carboxylic acid amides |
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| Substituents | primary carboxylic acid amidephenol etherethernitrilebenzoylalkyl aryl ethercarboxylic acid derivativebenzamideorganic oxideorganonitrogen compoundorganopnictogen compoundcarbonitrilecarboxamide groupmethoxybenzenebenzonitrilearomatic homomonocyclic compoundorganic oxygen compoundanisolehydrocarbon derivativeorganic nitrogen compoundphenoxy compoundorganooxygen compound |
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