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 22:49:33 UTC |
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Update Date | 2022-11-23 22:29:21 UTC |
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HMDB ID | HMDB0259875 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Vortioxetine |
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Description | 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine, also known as brintellix, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a small amount of articles have been published on 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vortioxetine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vortioxetine 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 | CC1=CC(C)=C(SC2=CC=CC=C2N2CCNCC2)C=C1 InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 |
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Synonyms | Value | Source |
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Brintellix | Kegg | 1-{2-[(2,4-dimethylphenyl)sulphanyl]phenyl}piperazine | Generator | 1-(2-(2,4-Dimethylphenylsulfanyl)phenyl)piperazine | MeSH | Vortioxetine hydrobromide | MeSH |
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Chemical Formula | C18H22N2S |
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Average Molecular Weight | 298.45 |
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Monoisotopic Molecular Weight | 298.15036989 |
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IUPAC Name | 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine |
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Traditional Name | vortioxetine |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(C)=C(SC2=CC=CC=C2N2CCNCC2)C=C1 |
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InChI Identifier | InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 |
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InChI Key | YQNWZWMKLDQSAC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- N-arylpiperazine
- Diarylthioether
- Aryl thioether
- M-xylene
- Xylene
- Tertiary aliphatic/aromatic amine
- Aniline or substituted anilines
- Dialkylarylamine
- Thiophenol ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary amine
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Thioether
- Sulfenyl compound
- Organopnictogen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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VORTIOXETINE,1TMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C)CC2)C(C)=C1 | 2726.1 | Semi standard non polar | 33892256 | VORTIOXETINE,1TMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C)CC2)C(C)=C1 | 2573.2 | Standard non polar | 33892256 | VORTIOXETINE,1TMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C)CC2)C(C)=C1 | 3262.6 | Standard polar | 33892256 | VORTIOXETINE,1TBDMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C(C)(C)C)CC2)C(C)=C1 | 2946.1 | Semi standard non polar | 33892256 | VORTIOXETINE,1TBDMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C(C)(C)C)CC2)C(C)=C1 | 2763.4 | Standard non polar | 33892256 | VORTIOXETINE,1TBDMS,isomer #1 | CC1=CC=C(SC2=CC=CC=C2N2CCN([Si](C)(C)C(C)(C)C)CC2)C(C)=C1 | 3398.2 | Standard polar | 33892256 |
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