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 22:11:18 UTC |
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Update Date | 2021-09-26 22:53:18 UTC |
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HMDB ID | HMDB0245082 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Chlorotrityl chloride |
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Description | 1-chloro-2-(chlorodiphenylmethyl)benzene belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review very few articles have been published on 1-chloro-2-(chlorodiphenylmethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chlorotrityl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chlorotrityl chloride 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 | ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H |
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Synonyms | Not Available |
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Chemical Formula | C19H14Cl2 |
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Average Molecular Weight | 313.22 |
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Monoisotopic Molecular Weight | 312.0472559 |
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IUPAC Name | 1-chloro-2-(chlorodiphenylmethyl)benzene |
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Traditional Name | 1-chloro-2-(chlorodiphenylmethyl)benzene |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H |
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InChI Key | JFLSOKIMYBSASW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Triphenyl compounds |
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Sub Class | Not Available |
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Direct Parent | Triphenyl compounds |
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Alternative Parents | |
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Substituents | - Triphenyl compound
- Halobenzene
- Chlorobenzene
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- 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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Not Available | 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 - 2-Chlorotrityl chloride GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-3090000000-2aba6618a8414bd03c54 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chlorotrityl chloride 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-Chlorotrityl chloride 10V, Positive-QTOF | splash10-03di-0039000000-3bec81f2329bf183604b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Positive-QTOF | splash10-03di-0049000000-19dcee16d65850d4cc97 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Positive-QTOF | splash10-0udi-3290000000-d8e8015cbb0df04d000d | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Negative-QTOF | splash10-03di-0009000000-3cf612197c8393a40991 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Negative-QTOF | splash10-03di-0009000000-00ed702eeae65697053f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Negative-QTOF | splash10-03di-0019000000-06bf989cb4107e7941ee | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Positive-QTOF | splash10-03di-0009000000-1355d6dbbc9c467ef2fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Positive-QTOF | splash10-03di-0009000000-1355d6dbbc9c467ef2fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Positive-QTOF | splash10-0udi-0190000000-7a253db6fdc635ddd482 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Negative-QTOF | splash10-03di-0009000000-9cc92279fcc41da652ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Negative-QTOF | splash10-03di-0009000000-9cc92279fcc41da652ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Negative-QTOF | splash10-03di-0019000000-0c4ee9d190f2c20663e2 | 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 | 85300 |
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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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