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 23:25:35 UTC |
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Update Date | 2021-09-26 22:55:28 UTC |
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HMDB ID | HMDB0246404 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Chlorotoluene |
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Description | 1-chloro-4-methylbenzene belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on 1-chloro-4-methylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorotoluene 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/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 |
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Synonyms | Value | Source |
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4-Chlorotoluene, ion(1+) | MeSH | 4-Chlorotoluene, 38CL-labeled | MeSH | p-Chlorotoluene | MeSH | Para-chlorotoluene | MeSH |
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Chemical Formula | C7H7Cl |
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Average Molecular Weight | 126.58 |
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Monoisotopic Molecular Weight | 126.0236279 |
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IUPAC Name | 1-chloro-4-methylbenzene |
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Traditional Name | P-chlorotoluene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 |
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InChI Key | NPDACUSDTOMAMK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene 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 | Halobenzenes |
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Direct Parent | Chlorobenzenes |
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Alternative Parents | |
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Substituents | - Toluene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- 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 | |
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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-Chlorotoluene GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9800000000-27e158a9695179cd11c4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Chlorotoluene 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-Chlorotoluene 10V, Positive-QTOF | splash10-004i-0900000000-265fa7f2405d8bc3a335 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Positive-QTOF | splash10-004i-0900000000-8e02ae0b4a5bb50e4c13 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Positive-QTOF | splash10-004i-8900000000-67c6f3dceb36c29e7391 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Negative-QTOF | splash10-004i-0900000000-26178711862202b4426b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Negative-QTOF | splash10-004i-0900000000-26178711862202b4426b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Negative-QTOF | splash10-004i-6900000000-98716645e80dfe788579 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Positive-QTOF | splash10-004i-1900000000-76e788e42b07b774d564 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Positive-QTOF | splash10-004i-9800000000-97a46ee6579af8823c08 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Positive-QTOF | splash10-00kf-9000000000-254acd05c95ea9642822 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Negative-QTOF | splash10-004i-0900000000-451a70346b6710f84e6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Negative-QTOF | splash10-004i-0900000000-451a70346b6710f84e6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Negative-QTOF | splash10-00or-7900000000-62ea3de487c784e28bbd | 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 | 13875160 |
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KEGG Compound ID | C14451 |
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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 | 7810 |
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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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