Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:26:23 UTC |
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Update Date | 2021-09-26 22:55:29 UTC |
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HMDB ID | HMDB0246418 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Ethoxybenzamide |
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Description | 4-Ethoxybenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on 4-Ethoxybenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-ethoxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Ethoxybenzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) |
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Synonyms | Not Available |
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Chemical Formula | C9H11NO2 |
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Average Molecular Weight | 165.192 |
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Monoisotopic Molecular Weight | 165.078978598 |
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IUPAC Name | 4-ethoxybenzamide |
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Traditional Name | P-ethoxybenzamide |
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CAS Registry Number | Not Available |
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SMILES | CCOC1=CC=C(C=C1)C(N)=O |
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InChI Identifier | InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) |
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InChI Key | AZEIRPAUJXANCS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzamides |
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Alternative Parents | |
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Substituents | - Benzamide
- Phenoxy compound
- Benzoyl
- Phenol ether
- Alkyl aryl ether
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Ethoxybenzamide,1TMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C)C=C1 | 1740.1 | Semi standard non polar | 33892256 | 4-Ethoxybenzamide,1TMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C)C=C1 | 1793.7 | Standard non polar | 33892256 | 4-Ethoxybenzamide,1TMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C)C=C1 | 2043.6 | Standard polar | 33892256 | 4-Ethoxybenzamide,2TMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1815.0 | Semi standard non polar | 33892256 | 4-Ethoxybenzamide,2TMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1831.9 | Standard non polar | 33892256 | 4-Ethoxybenzamide,2TMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1973.1 | Standard polar | 33892256 | 4-Ethoxybenzamide,1TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1 | 1972.3 | Semi standard non polar | 33892256 | 4-Ethoxybenzamide,1TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1 | 1997.0 | Standard non polar | 33892256 | 4-Ethoxybenzamide,1TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1 | 2182.5 | Standard polar | 33892256 | 4-Ethoxybenzamide,2TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2297.1 | Semi standard non polar | 33892256 | 4-Ethoxybenzamide,2TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2250.2 | Standard non polar | 33892256 | 4-Ethoxybenzamide,2TBDMS,isomer #1 | CCOC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2192.3 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-Ethoxybenzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-009i-1900000000-626cdb053105a3c5c414 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Ethoxybenzamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 10V, Positive-QTOF | splash10-014i-0900000000-40168e5b927bdb185971 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 20V, Positive-QTOF | splash10-00r2-1900000000-ea749e4613cf427180da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 40V, Positive-QTOF | splash10-0gbd-9100000000-badf755fece2d56e6eeb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 10V, Negative-QTOF | splash10-03di-0900000000-6fa6ff3d3d86362b1644 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 20V, Negative-QTOF | splash10-0006-9000000000-b10d8c14ed483a76f954 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethoxybenzamide 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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