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 22:04:16 UTC |
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Update Date | 2021-09-26 22:53:05 UTC |
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HMDB ID | HMDB0244952 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Nonoxinol |
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Description | 2-(4-nonylphenoxy)ethan-1-ol, also known as nonoxynol 4 or delfen, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-(4-nonylphenoxy)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nonoxinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nonoxinol 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 | CCCCCCCCCC1=CC=C(OCCO)C=C1 InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 |
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Synonyms | Value | Source |
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Nonoxynol 4 | Kegg | Nonoxynol 15 | Kegg | Nonoxynol 30 | Kegg | p-Nonylphenyl polyethylene glycol ether | Kegg | Nonoxynol 10 | Kegg | Delfen | Kegg | Nonoxinol mertz brand | MeSH | Nonylphenoxypolyethoxyethanols | MeSH | Advantage S | MeSH | Emulgin 913 | MeSH | Nonoxinols | MeSH | Nonoxynol, 1(4)-sulfate, sodium salt | MeSH | Nonoxynol, 4-sulfate, ammonium salt | MeSH | Nonoxynol-9 | MeSH | Nonoxynols | MeSH | Patentex oval | MeSH | Emulgen 911 | MeSH | Mertz brand OF nonoxinol | MeSH | Delfen cream | MeSH | Oval, patentex | MeSH | Nonoxinol | MeSH | Advantage-S | MeSH | Nonylphenoxypolyethoxyethanol | MeSH | Delfen creams | MeSH | Nonoxynol | MeSH | Nonoxynol 9 | MeSH |
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Chemical Formula | C17H28O2 |
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Average Molecular Weight | 264.409 |
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Monoisotopic Molecular Weight | 264.208930142 |
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IUPAC Name | 2-(4-nonylphenoxy)ethan-1-ol |
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Traditional Name | nonoxynol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCC1=CC=C(OCCO)C=C1 |
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InChI Identifier | InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 |
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InChI Key | KUXGUCNZFCVULO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- 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 | 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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Spectra |
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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 - Nonoxinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-9320000000-fcf1b8a9c5ad1198a9f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nonoxinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nonoxinol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nonoxinol 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 - Nonoxinol 10V, Positive-QTOF | splash10-014i-1090000000-d398715cbe3857b30bab | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Positive-QTOF | splash10-00kb-9460000000-84dd60d2fa32a4bf805f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Positive-QTOF | splash10-0a4l-9510000000-e6d31121cfdb4520761e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Negative-QTOF | splash10-03di-0090000000-23a8d597c5d88ec77cec | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Negative-QTOF | splash10-014i-0090000000-c7b5b565ad6feb28b895 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Negative-QTOF | splash10-014l-3980000000-b6d4eb2d5b6f9edc6a7d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Positive-QTOF | splash10-014i-2090000000-6fe5d9e2a2913b7ea9ba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Positive-QTOF | splash10-066s-9420000000-5e46c7c4a33bea829366 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Positive-QTOF | splash10-053u-9200000000-5be1ecc71dd35253b39d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Negative-QTOF | splash10-02t9-0190000000-f1f56c22293d332a6623 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Negative-QTOF | splash10-014i-2190000000-4679461f726be2a52ea5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Negative-QTOF | splash10-044i-0900000000-e9d3237a3f3a78bd4017 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7414 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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