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 22:02:05 UTC |
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Update Date | 2021-09-26 22:53:01 UTC |
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HMDB ID | HMDB0244911 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol |
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Description | 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-ol 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-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 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=C3N2CCCN(C)C)C=C1 InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3 |
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Synonyms | Value | Source |
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2-OH-Promazine | MeSH | 2-(1-Hydroxyethyl)promazine | MeSH |
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Chemical Formula | C19H24N2OS |
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Average Molecular Weight | 328.47 |
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Monoisotopic Molecular Weight | 328.160934575 |
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IUPAC Name | 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-ol |
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Traditional Name | 1-{10-[3-(dimethylamino)propyl]phenothiazin-2-yl}ethanol |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C1=CC2=C(SC3=CC=CC=C3N2CCCN(C)C)C=C1 |
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InChI Identifier | InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3 |
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InChI Key | ZIJWCRNUEBJMSQ-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
- Alkyldiarylamine
- Diarylthioether
- Aryl thioether
- Tertiary aliphatic/aromatic amine
- Para-thiazine
- Benzenoid
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Thioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic alcohol
- 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 - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-4193000000-def73248ec90b7269f1b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 10V, Positive-QTOF | splash10-004i-1009000000-3302e9fd6bf1d57fef1b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 20V, Positive-QTOF | splash10-0a4r-9001000000-390c39aece9c45b7dcef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 40V, Positive-QTOF | splash10-0a4i-9100000000-9d6e28eb856b5b63d563 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 10V, Negative-QTOF | splash10-004i-0009000000-2f6719b6804717691e23 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 20V, Negative-QTOF | splash10-00b9-0098000000-a61f0daf66564bb6a5bb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]ethanol 40V, Negative-QTOF | splash10-00di-0090000000-5f67c2294845e795d2f7 | 2021-10-12 | Wishart Lab | View Spectrum |
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