| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:24:20 UTC |
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| Update Date | 2025-03-21 18:38:26 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00120762 |
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| Frequency | 21.5 |
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| Structure | |
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| Chemical Formula | C13H18ClNO2 |
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| Molecular Mass | 255.1026 |
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| SMILES | CCN(CC)CCOC(=O)c1cccc(Cl)c1 |
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| InChI Key | BWTWXNBEZDZJCL-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 | benzoic acid esters |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 3-halobenzoic acids and derivativesamino acids and derivativesaryl chloridesbenzoyl derivativescarboxylic acid esterschlorobenzeneshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganochloridesorganooxygen compoundsorganopnictogen compoundstrialkylamines |
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| Substituents | amino acid or derivatives3-halobenzoic acid or derivativesorganochloridebenzoylbenzoate estercarboxylic acid derivativeorganohalogen compoundorganic oxideorganonitrogen compoundorganopnictogen compoundtertiary aminearyl chloridechlorobenzenetertiary aliphatic aminehalobenzoic acid or derivativesaryl halidearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterhydrocarbon derivativeorganic nitrogen compoundhalobenzeneamineorganooxygen compound |
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