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 00:09:00 UTC |
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Update Date | 2021-09-26 22:56:37 UTC |
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HMDB ID | HMDB0247137 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine |
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Description | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review very few articles have been published on 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-chloro-1-methyl-2,3,4,5-tetrahydro-1h-benzo[d]azepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 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/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H14ClN |
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Average Molecular Weight | 195.69 |
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Monoisotopic Molecular Weight | 195.0814772 |
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IUPAC Name | 8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine |
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Traditional Name | 8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine |
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CAS Registry Number | Not Available |
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SMILES | CC1CNCCC2=C1C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3 |
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InChI Key | XTTZERNUQAFMOF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzazepines |
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Sub Class | Not Available |
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Direct Parent | Benzazepines |
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Alternative Parents | |
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Substituents | - Benzazepine
- Azepine
- Aralkylamine
- Benzenoid
- Aryl halide
- Aryl chloride
- Secondary amine
- Secondary aliphatic amine
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TMS,isomer #1 | CC1CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21 | 1809.3 | Semi standard non polar | 33892256 | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TMS,isomer #1 | CC1CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21 | 1828.2 | Standard non polar | 33892256 | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TMS,isomer #1 | CC1CN([Si](C)(C)C)CCC2=CC=C(Cl)C=C21 | 2107.2 | Standard polar | 33892256 | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TBDMS,isomer #1 | CC1CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21 | 2001.2 | Semi standard non polar | 33892256 | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TBDMS,isomer #1 | CC1CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21 | 2077.3 | Standard non polar | 33892256 | 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine,1TBDMS,isomer #1 | CC1CN([Si](C)(C)C(C)(C)C)CCC2=CC=C(Cl)C=C21 | 2294.3 | Standard polar | 33892256 |
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Spectra |
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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 - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fsi-0900000000-5dc6dbcdb45e319f1c62 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 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 - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 10V, Positive-QTOF | splash10-0002-0900000000-6ccd461251b37d3f3063 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 20V, Positive-QTOF | splash10-0002-0900000000-e85e27c3c2878df99ce0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 40V, Positive-QTOF | splash10-014l-1900000000-131fb4bb5c89bae07d36 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 10V, Negative-QTOF | splash10-0006-2900000000-827bf1f1ca125c31b971 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 20V, Negative-QTOF | splash10-000x-6900000000-7cebee6aa46335a80142 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine 40V, Negative-QTOF | splash10-001i-9200000000-509915ae88b636fac488 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8640674 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10465263 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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