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 23:25:03 UTC |
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Update Date | 2021-09-26 22:55:27 UTC |
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HMDB ID | HMDB0246394 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Chlorobenzotrifluoride |
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Description | 1-chloro-4-(trifluoromethyl)benzene belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a small amount of articles have been published on 1-chloro-4-(trifluoromethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorobenzotrifluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorobenzotrifluoride 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/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H |
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Synonyms | Value | Source |
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4-Chlorobenzotrifluoride | ChEMBL | 4-CTT | MeSH | 4-chloro-alpha,alpha,alpha-Trifluorotoluene | MeSH | P-Chlorobenzotrifluoride | MeSH | 1-Chloro-4-(trifluoromethyl)benzene | MeSH |
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Chemical Formula | C7H4ClF3 |
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Average Molecular Weight | 180.55 |
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Monoisotopic Molecular Weight | 179.9953623 |
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IUPAC Name | 1-chloro-4-(trifluoromethyl)benzene |
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Traditional Name | parachlorobenzotrifluoride |
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CAS Registry Number | Not Available |
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SMILES | FC(F)(F)C1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H |
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InChI Key | QULYNCCPRWKEMF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
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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 | Trifluoromethylbenzenes |
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Direct Parent | Trifluoromethylbenzenes |
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Alternative Parents | |
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Substituents | - Trifluoromethylbenzene
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organofluoride
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl fluoride
- 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 - 4-Chlorobenzotrifluoride GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-2900000000-35d942c73eb24c916907 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Chlorobenzotrifluoride 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 - 4-Chlorobenzotrifluoride 10V, Positive-QTOF | splash10-001i-0900000000-e3b982363c4544f19cef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 20V, Positive-QTOF | splash10-001i-0900000000-e3b982363c4544f19cef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 40V, Positive-QTOF | splash10-0f89-1900000000-d1f77be2e432d5dbf03b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 10V, Negative-QTOF | splash10-004i-0900000000-b7d1f981f414e1e3b944 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 20V, Negative-QTOF | splash10-004i-0900000000-b7d1f981f414e1e3b944 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 40V, Negative-QTOF | splash10-004i-0900000000-970c57f98d656282c739 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 10V, Positive-QTOF | splash10-001i-0900000000-1850f0cb73c316e1bc17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 20V, Positive-QTOF | splash10-001i-0900000000-1850f0cb73c316e1bc17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 40V, Positive-QTOF | splash10-0gx0-0900000000-e617cb9d8149f53da56b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 10V, Negative-QTOF | splash10-004i-0900000000-b1ca67a74877a096a64a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 20V, Negative-QTOF | splash10-004i-0900000000-b1ca67a74877a096a64a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorobenzotrifluoride 40V, Negative-QTOF | splash10-004i-0900000000-b1ca67a74877a096a64a | 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 | 7116 |
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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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