| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:07 UTC |
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| Update Date | 2025-03-25 00:45:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02151408 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C14H13N3O2 |
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| Molecular Mass | 255.1008 |
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| SMILES | N#Cc1ccc(C2(Cn3ccnc3)OCCO2)cc1 |
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| InChI Key | KLFRLFDFULIQSM-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 | benzonitriles |
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| Direct Parent | benzonitriles |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1,3-dioxolanesazacyclic compoundsheteroaromatic compoundshydrocarbon derivativesimidazolesketalsn-substituted imidazolesnitrilesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundsoxacyclic compounds |
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| Substituents | meta-dioxolanenitrilearomatic heteromonocyclic compoundazacycleheteroaromatic compoundbenzonitrileoxacycleorganic oxygen compoundacetalimidazoleketalorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundcarbonitrileorganoheterocyclic compoundorganooxygen compoundazolen-substituted imidazole |
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