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 23:07:29 UTC |
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Update Date | 2021-09-26 23:17:58 UTC |
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HMDB ID | HMDB0260049 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | zotepine |
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Description | Zotepine, also known as setous or lodopin, belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. Based on a literature review a significant number of articles have been published on Zotepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zotepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically zotepine 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 | CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12 InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 |
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Synonyms | Value | Source |
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2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,F)-thiepin | ChEBI | 2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,F)thiepin | ChEBI | Lodopin | ChEBI | Setous | ChEBI | Zotepina | ChEBI | Zotepinum | ChEBI | Zoleptil | MeSH | 2-chloro-11-(2-Dimethylaminoethoxy)dibenzo(b,F)thiepine | MeSH | Nipolept | MeSH |
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Chemical Formula | C18H18ClNOS |
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Average Molecular Weight | 331.86 |
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Monoisotopic Molecular Weight | 331.0797631 |
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IUPAC Name | [2-({6-chloro-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-9-yl}oxy)ethyl]dimethylamine |
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Traditional Name | compound-4 |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12 |
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InChI Identifier | InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 |
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InChI Key | HDOZVRUNCMBHFH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiepins |
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Sub Class | Dibenzothiepins |
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Direct Parent | Dibenzothiepins |
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Alternative Parents | |
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Substituents | - Dibenzothiepin
- Diarylthioether
- Aryl thioether
- Aryl chloride
- Aryl halide
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Thioether
- Organic oxygen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 - zotepine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-80e02fa4b206648fd60e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - zotepine 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 - zotepine 10V, Positive-QTOF | splash10-001i-1009000000-96045d6ac7460e729f34 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - zotepine 20V, Positive-QTOF | splash10-00di-9124000000-514ffa2cfc3d46bf4d11 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - zotepine 40V, Positive-QTOF | splash10-076r-9510000000-1a60fee5bb74f9f306c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - zotepine 10V, Negative-QTOF | splash10-001i-0039000000-3caf4f9bea17829913e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - zotepine 20V, Negative-QTOF | splash10-0a59-0095000000-c0ec1fc18f181403f5aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - zotepine 40V, Negative-QTOF | splash10-0a4i-1190000000-8eaef1c160ca62b1cb73 | 2016-08-03 | Wishart Lab | View Spectrum |
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