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 16:29:42 UTC |
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Update Date | 2021-09-26 23:11:39 UTC |
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HMDB ID | HMDB0256175 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole |
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Description | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole, also known as PD 146176 or 6,11-dihydro-5-thia-11-aza-benzo(a)-fluorene, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a significant number of articles have been published on 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,11-dihydro[1]benzothiopyrano[4,3-b]indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole 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 | C1SC2=CC=CC=C2C2=C1C1=CC=CC=C1N2 InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2 |
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Synonyms | Value | Source |
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PD 146176 | ChEBI | PD146176 | ChEBI | 6,11-Dihydro-5-thia-11-aza-benzo(a)-fluorene | HMDB | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole | ChEBI |
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Chemical Formula | C15H11NS |
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Average Molecular Weight | 237.32 |
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Monoisotopic Molecular Weight | 237.061220532 |
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IUPAC Name | 6H,11H-thiochromeno[4,3-b]indole |
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Traditional Name | 6H,11H-thiochromeno[4,3-b]indole |
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CAS Registry Number | Not Available |
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SMILES | C1SC2=CC=CC=C2C2=C1C1=CC=CC=C1N2 |
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InChI Identifier | InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2 |
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InChI Key | ZGOOPZVQMLHPFM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- 1-benzothiopyran
- Benzothiopyran
- Aryl thioether
- Alkylarylthioether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen 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 | | Show more...
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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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6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TMS,isomer #1 | C[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2554.5 | Semi standard non polar | 33892256 | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TMS,isomer #1 | C[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2313.8 | Standard non polar | 33892256 | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TMS,isomer #1 | C[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2900.1 | Standard polar | 33892256 | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2759.2 | Semi standard non polar | 33892256 | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2557.2 | Standard non polar | 33892256 | 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C2=C(CSC3=CC=CC=C32)C2=CC=CC=C21 | 2990.4 | Standard polar | 33892256 |
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