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 21:48:01 UTC |
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Update Date | 2022-11-23 22:29:18 UTC |
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HMDB ID | HMDB0259285 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Octoxynol-1 |
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Description | Triton X 305, also known as octoxinol or triton X-100, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Triton X 305. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octoxynol-1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octoxynol-1 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(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1 InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 |
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Synonyms | Value | Source |
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Octoxinol | Kegg | Polyoxysthylene mono ether | Kegg | Triton X-100 | Kegg | alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl) | Kegg | a-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl) | Generator | Α-(4-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl) | Generator | Octoxinols | MeSH | Octoxynol | MeSH | Octoxynol 9 | MeSH | Octoxynol-9 | MeSH | Octoxynols | MeSH | Octylphenoxy polyethoxyethanol | MeSH | Octylphenoxypolyethoxyethanols | MeSH | Polyethoxyethanol, octylphenoxy | MeSH | Triton X 100 | MeSH | Triton X 305 | MeSH | Triton X 45 | MeSH | Triton X-305 | MeSH | Triton X-45 | MeSH | Triton X100 | MeSH | Triton X305 | MeSH | Triton X45 | MeSH |
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Chemical Formula | C16H26O2 |
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Average Molecular Weight | 250.382 |
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Monoisotopic Molecular Weight | 250.193280077 |
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IUPAC Name | 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol |
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Traditional Name | triton X |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1 |
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InChI Identifier | InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 |
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InChI Key | JYCQQPHGFMYQCF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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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 - Octoxynol-1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2910000000-d88e1ec4af1bb49a1a97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Octoxynol-1 10V, Positive-QTOF | splash10-0udi-1290000000-4f4925ee673ca7d83c72 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Positive-QTOF | splash10-0f6t-6690000000-ac57603c5fb98daf3e80 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Positive-QTOF | splash10-06tv-4910000000-9d337d399fa4a37e3656 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 10V, Negative-QTOF | splash10-0002-0090000000-4efc65b5e7c177033f69 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Negative-QTOF | splash10-0a4i-0090000000-6d15651eb5aeb5418e36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Negative-QTOF | splash10-052r-1940000000-5155cafb399e8c226f68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 10V, Negative-QTOF | splash10-0a4i-0190000000-1b8ff08f87a4ea77303a | 2021-10-19 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Negative-QTOF | splash10-0a4l-4190000000-b2758df5192b4dc07a42 | 2021-10-19 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Negative-QTOF | splash10-000i-0900000000-7cc4792bf62c5d197287 | 2021-10-19 | Wishart Lab | View Spectrum |
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