Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 11:50:43 UTC |
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Update Date | 2021-09-26 23:06:36 UTC |
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HMDB ID | HMDB0253407 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Imazodan |
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Description | IMAZODAN belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. IMAZODAN is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Imazodan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imazodan 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 | O=C1CCC(=NN1)C1=CC=C(C=C1)N1C=CN=C1 InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18) |
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Synonyms | Value | Source |
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Imazodan hydrochloride | MeSH | 4,5-Dihydro-6-(4-(1H-imidazol-1-yl)phenyl)-3(2H)-pyridazinone | MeSH | CI-914imazodan | ChEMBL |
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Chemical Formula | C13H12N4O |
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Average Molecular Weight | 240.266 |
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Monoisotopic Molecular Weight | 240.101111022 |
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IUPAC Name | 6-[4-(1H-imidazol-1-yl)phenyl]-2,3,4,5-tetrahydropyridazin-3-one |
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Traditional Name | imazodan |
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CAS Registry Number | Not Available |
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SMILES | O=C1CCC(=NN1)C1=CC=C(C=C1)N1C=CN=C1 |
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InChI Identifier | InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18) |
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InChI Key | VXMYWVMXSWJFCV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Phenylimidazoles |
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Alternative Parents | |
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Substituents | - 1-phenylimidazole
- Pyridazinone
- Monocyclic benzene moiety
- N-substituted imidazole
- Pyridazine
- Benzenoid
- Heteroaromatic compound
- Azacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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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Imazodan,1TMS,isomer #1 | C[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 2588.2 | Semi standard non polar | 33892256 | Imazodan,1TMS,isomer #1 | C[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 2740.5 | Standard non polar | 33892256 | Imazodan,1TMS,isomer #1 | C[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 3999.8 | Standard polar | 33892256 | Imazodan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 2824.3 | Semi standard non polar | 33892256 | Imazodan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 2962.7 | Standard non polar | 33892256 | Imazodan,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1N=C(C2=CC=C(N3C=CN=C3)C=C2)CCC1=O | 4077.3 | 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 - Imazodan GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-2690000000-949fcc2a5b6cc7e195cb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Imazodan 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 - Imazodan 10V, Positive-QTOF | splash10-0006-1090000000-bc90b009e2f1d300d17c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 20V, Positive-QTOF | splash10-00dl-2390000000-170396b47cc45d56312b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 40V, Positive-QTOF | splash10-00xr-9700000000-a94ce3aa4400bf78b105 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 10V, Negative-QTOF | splash10-000i-1090000000-3c0ab23221a69f9489d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 20V, Negative-QTOF | splash10-00r6-9640000000-f5b4705d0d548d2c4916 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 40V, Negative-QTOF | splash10-0006-9100000000-562bfac2341cd28b4322 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 10V, Positive-QTOF | splash10-0006-0090000000-e3081d3cffd1c3b2456a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 20V, Positive-QTOF | splash10-0006-0190000000-945073624b7ff0057a7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 40V, Positive-QTOF | splash10-00r2-0910000000-b331a310dbcfcd2c6421 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 10V, Negative-QTOF | splash10-000i-0090000000-58b9d530d708b3eee227 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 20V, Negative-QTOF | splash10-000i-1090000000-7391db0bf3d827f33f98 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imazodan 40V, Negative-QTOF | splash10-05mo-9680000000-1be3ad4fa69a1a157cf0 | 2021-10-12 | Wishart Lab | View Spectrum |
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