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 22:05:13 UTC |
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Update Date | 2021-09-26 22:53:06 UTC |
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HMDB ID | HMDB0244969 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(10H-Phenothiazin-2-yl)ethanone |
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Description | 1-(10H-Phenothiazin-2-yl)ethanone belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review very few articles have been published on 1-(10H-Phenothiazin-2-yl)ethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(10h-phenothiazin-2-yl)ethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(10H-Phenothiazin-2-yl)ethanone 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 | CC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1 InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H11NOS |
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Average Molecular Weight | 241.31 |
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Monoisotopic Molecular Weight | 241.056135152 |
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IUPAC Name | 1-(10H-phenothiazin-2-yl)ethan-1-one |
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Traditional Name | 1-(10H-phenothiazin-2-yl)ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1 |
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InChI Identifier | InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3 |
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InChI Key | JWGBOHJGWOPYCL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazines |
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Sub Class | Phenothiazines |
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Direct Parent | Phenothiazines |
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Alternative Parents | |
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Substituents | - Phenothiazine
- Diarylthioether
- Acetophenone
- Aryl thioether
- Aryl alkyl ketone
- Aryl ketone
- Para-thiazine
- Benzenoid
- Ketone
- Secondary amine
- Azacycle
- Thioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(10H-Phenothiazin-2-yl)ethanone,1TMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C)C2=C1 | 2323.6 | Semi standard non polar | 33892256 | 1-(10H-Phenothiazin-2-yl)ethanone,1TMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C)C2=C1 | 2330.6 | Standard non polar | 33892256 | 1-(10H-Phenothiazin-2-yl)ethanone,1TMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C)C2=C1 | 2970.5 | Standard polar | 33892256 | 1-(10H-Phenothiazin-2-yl)ethanone,1TBDMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=C1 | 2564.7 | Semi standard non polar | 33892256 | 1-(10H-Phenothiazin-2-yl)ethanone,1TBDMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=C1 | 2567.0 | Standard non polar | 33892256 | 1-(10H-Phenothiazin-2-yl)ethanone,1TBDMS,isomer #1 | CC(=O)C1=CC=C2SC3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=C1 | 3051.9 | 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 - 1-(10H-Phenothiazin-2-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-2490000000-123053b98816c6262afe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 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 - 1-(10H-Phenothiazin-2-yl)ethanone 10V, Positive-QTOF | splash10-0006-0090000000-1143d022081e498c589d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 20V, Positive-QTOF | splash10-0006-0090000000-1143d022081e498c589d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 40V, Positive-QTOF | splash10-00dl-1950000000-887ff68811b3d8d2b9c5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 10V, Negative-QTOF | splash10-0006-0090000000-2150c1126138d33fa7eb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 20V, Negative-QTOF | splash10-0007-0590000000-ca20aac25d07047f80d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(10H-Phenothiazin-2-yl)ethanone 40V, Negative-QTOF | splash10-0006-0190000000-61166a00365e5e26a98a | 2021-10-12 | Wishart Lab | View Spectrum |
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