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 21:44:56 UTC |
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Update Date | 2021-09-26 22:52:26 UTC |
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HMDB ID | HMDB0244601 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(Sec-butyldisulfanyl)-1h-imidazole |
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Description | PX-12 belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Based on a literature review very few articles have been published on PX-12. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(sec-butyldisulfanyl)-1h-imidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Sec-butyldisulfanyl)-1h-imidazole 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 | InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) |
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Synonyms | Value | Source |
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2-((1-Methylpropyl)dithio)-1H-imidazole | MeSH | IV 2 compound | MeSH | IV-2 compound | MeSH | 1-Methylpropyl-2-imidazolyl disulfide | MeSH | PX-12 Compound | MeSH | 2-(Butan-2-yldisulphanyl)-1H-imidazole | Generator |
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Chemical Formula | C7H12N2S2 |
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Average Molecular Weight | 188.314 |
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Monoisotopic Molecular Weight | 188.044189774 |
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IUPAC Name | 2-(butan-2-yldisulfanyl)-1H-imidazole |
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Traditional Name | 2-(sec-butyldisulfanyl)-1H-imidazole |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)SSC1=NC=CN1 |
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InChI Identifier | InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9) |
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InChI Key | BPBPYQWMFCTCNG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Imidazoles |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Imidazole
- Organic disulfide
- Azacycle
- Sulfenyl compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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2-(Sec-butyldisulfanyl)-1h-imidazole,1TMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C | 1826.8 | Semi standard non polar | 33892256 | 2-(Sec-butyldisulfanyl)-1h-imidazole,1TMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C | 1548.2 | Standard non polar | 33892256 | 2-(Sec-butyldisulfanyl)-1h-imidazole,1TMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C | 2100.5 | Standard polar | 33892256 | 2-(Sec-butyldisulfanyl)-1h-imidazole,1TBDMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C(C)(C)C | 2032.9 | Semi standard non polar | 33892256 | 2-(Sec-butyldisulfanyl)-1h-imidazole,1TBDMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C(C)(C)C | 1774.4 | Standard non polar | 33892256 | 2-(Sec-butyldisulfanyl)-1h-imidazole,1TBDMS,isomer #1 | CCC(C)SSC1=NC=CN1[Si](C)(C)C(C)(C)C | 2208.8 | 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 - 2-(Sec-butyldisulfanyl)-1h-imidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-054k-9300000000-68939fcd9308e9863626 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 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 - 2-(Sec-butyldisulfanyl)-1h-imidazole 10V, Positive-QTOF | splash10-000l-9600000000-74e3e619b124b52d9673 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 20V, Positive-QTOF | splash10-0ap0-9300000000-1629425f982d850e53bf | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 40V, Positive-QTOF | splash10-0a4i-9000000000-8d652b7ba4fbd29b3844 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 10V, Negative-QTOF | splash10-000i-5900000000-9e7573f915b31810e9f8 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 20V, Negative-QTOF | splash10-0002-9100000000-d7abdaa658f2015e38af | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 40V, Negative-QTOF | splash10-0570-9400000000-d88bc555491b2e9adf6c | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 10V, Positive-QTOF | splash10-000i-9300000000-e4347521771771df7c7e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 20V, Positive-QTOF | splash10-052b-9200000000-9e370877b03a06776fb5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 40V, Positive-QTOF | splash10-0a4i-9000000000-4c87cc4fcecd50e89632 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 10V, Negative-QTOF | splash10-000b-9400000000-2e998bc400eb11b43380 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 20V, Negative-QTOF | splash10-052b-9000000000-17b681098873b989a602 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(Sec-butyldisulfanyl)-1h-imidazole 40V, Negative-QTOF | splash10-0002-9000000000-c7f67a525f3ec1da020b | 2021-10-12 | Wishart Lab | View Spectrum |
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