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 21:16:29 UTC |
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Update Date | 2021-09-26 22:51:34 UTC |
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HMDB ID | HMDB0244083 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2-Dimethylnaphthalene |
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Description | 1,2-Dimethylnaphthalene, also known as 1,2-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on 1,2-Dimethylnaphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dimethylnaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dimethylnaphthalene 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/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 |
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Synonyms | |
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Chemical Formula | C12H12 |
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Average Molecular Weight | 156.228 |
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Monoisotopic Molecular Weight | 156.093900386 |
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IUPAC Name | 1,2-dimethylnaphthalene |
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Traditional Name | 1,2-dimethylnaphthalene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C2C=CC=CC2=C1C |
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InChI Identifier | InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 |
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InChI Key | QNLZIZAQLLYXTC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 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 - 1,2-Dimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-0900000000-5b6337b41a2dfb8d4172 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dimethylnaphthalene 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 - 1,2-Dimethylnaphthalene 10V, Positive-QTOF | splash10-0a4i-0900000000-a89a8020c8a8114d7cee | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 20V, Positive-QTOF | splash10-0a4i-0900000000-b01fd9307c14bfb9e313 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 40V, Positive-QTOF | splash10-0kec-2900000000-2ad1d8d9288d75968f30 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 10V, Negative-QTOF | splash10-0a4i-0900000000-8df7107916cda9f4c889 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 20V, Negative-QTOF | splash10-0a4i-0900000000-4625025bb2f808b27b2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 40V, Negative-QTOF | splash10-0a6r-0900000000-1b021b62604dbf437a34 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 10V, Positive-QTOF | splash10-0a4i-0900000000-ddab12af8993bc2fb56c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 20V, Positive-QTOF | splash10-0a4i-0900000000-a744ba537f93897a77a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 40V, Positive-QTOF | splash10-0kxu-0900000000-a7901f79a3ba602fee4f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 10V, Negative-QTOF | splash10-0a4i-0900000000-4e868adf7649a278b06c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 20V, Negative-QTOF | splash10-0a4i-0900000000-4e868adf7649a278b06c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethylnaphthalene 40V, Negative-QTOF | splash10-056r-2900000000-fc42c2f3fb13a56ce8bd | 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 | 10841 |
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KEGG Compound ID | C14329 |
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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 | 11317 |
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PDB ID | Not Available |
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ChEBI ID | 34052 |
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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 | rw1145701 |
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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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