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 01:15:35 UTC |
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Update Date | 2021-09-26 22:58:11 UTC |
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HMDB ID | HMDB0248090 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- |
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Description | 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Based on a literature review very few articles have been published on 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 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 | ClC1=CC(=CC(Cl)=C1)N1CCN(CCN2CCC3(CC2)OCCO3)C1=O InChI=1S/C18H23Cl2N3O3/c19-14-11-15(20)13-16(12-14)23-8-7-22(17(23)24)6-5-21-3-1-18(2-4-21)25-9-10-26-18/h11-13H,1-10H2 |
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Synonyms | Not Available |
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Chemical Formula | C18H23Cl2N3O3 |
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Average Molecular Weight | 400.3 |
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Monoisotopic Molecular Weight | 399.111647 |
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IUPAC Name | 1-(3,5-dichlorophenyl)-3-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethyl)imidazolidin-2-one |
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Traditional Name | 1-(3,5-dichlorophenyl)-3-(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethyl)imidazolidin-2-one |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC(=CC(Cl)=C1)N1CCN(CCN2CCC3(CC2)OCCO3)C1=O |
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InChI Identifier | InChI=1S/C18H23Cl2N3O3/c19-14-11-15(20)13-16(12-14)23-8-7-22(17(23)24)6-5-21-3-1-18(2-4-21)25-9-10-26-18/h11-13H,1-10H2 |
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InChI Key | MMTXDKNRPSSVDS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Phenylimidazolidines |
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Alternative Parents | |
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Substituents | - Phenylimidazolidine
- Azaspirodecane
- 1,3-dichlorobenzene
- Halobenzene
- Chlorobenzene
- Ketal
- Imidazolidinone
- Aryl chloride
- Monocyclic benzene moiety
- Aryl halide
- Piperidine
- Benzenoid
- Meta-dioxolane
- Carbonic acid derivative
- Tertiary amine
- Tertiary aliphatic amine
- Urea
- Acetal
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatized |
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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 - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-0avi-9811000000-ec7967935e2d1c09b35f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 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 - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 10V, Positive-QTOF | splash10-0udi-0000900000-2231edfc4c52c718fb28 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 20V, Positive-QTOF | splash10-0udi-0019700000-29ead98d84a53dae1310 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 40V, Positive-QTOF | splash10-03dr-3975000000-d9a7a5104151a7441945 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 10V, Negative-QTOF | splash10-0002-0009000000-f8664c93101aadf7c0b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 20V, Negative-QTOF | splash10-0002-1029000000-8f7abe982100fae742af | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Imidazolidinone, 1-(3,5-dichlorophenyl)-3-(2-(1,4-dioxa-8-azaspiro(4.5)dec-8-yl)ethyl)- 40V, Negative-QTOF | splash10-001j-6459000000-97dea0e92d39ecf3d343 | 2021-10-12 | Wishart Lab | View Spectrum |
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