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 21:14:01 UTC |
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Update Date | 2021-09-26 22:51:29 UTC |
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HMDB ID | HMDB0244034 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,1,1,2-Tetrachloroethane |
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Description | 1,1,1,2-Tetrachloroethane belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review very few articles have been published on 1,1,1,2-Tetrachloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1,2-tetrachloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1,2-Tetrachloroethane 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/C2H2Cl4/c3-1-2(4,5)6/h1H2 |
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Synonyms | Value | Source |
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1,1,1,2-Tetrachloraethan | ChEBI | 1,1,1,2-Tetrachlorethane | ChEBI |
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Chemical Formula | C2H2Cl4 |
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Average Molecular Weight | 167.84 |
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Monoisotopic Molecular Weight | 165.8910609 |
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IUPAC Name | 1,1,1,2-tetrachloroethane |
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Traditional Name | tetrachloroethane |
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CAS Registry Number | Not Available |
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SMILES | ClCC(Cl)(Cl)Cl |
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InChI Identifier | InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 |
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InChI Key | QVLAWKAXOMEXPM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Organochlorides |
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Sub Class | Not Available |
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Direct Parent | Organochlorides |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Organochloride
- Alkyl halide
- Alkyl chloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 - 1,1,1,2-Tetrachloroethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-00lr-4900000000-6ed658e716585b2f446f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1,1,2-Tetrachloroethane 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 - 1,1,1,2-Tetrachloroethane 10V, Positive-QTOF | splash10-014i-0900000000-66031384ed57050630e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 20V, Positive-QTOF | splash10-014i-0900000000-c8f26f1991f2006ffa80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 40V, Positive-QTOF | splash10-001i-1900000000-52d2366966d8cb1c7ce1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 10V, Negative-QTOF | splash10-03di-0900000000-5aa939e7e0c8a6006f2b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 20V, Negative-QTOF | splash10-03di-0900000000-d941b4c519ad9e74cbe5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 40V, Negative-QTOF | splash10-004i-0900000000-24b60b60075840700b60 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 10V, Positive-QTOF | splash10-014i-0900000000-63ab203436368a4df9fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 20V, Positive-QTOF | splash10-014i-0900000000-63ab203436368a4df9fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 40V, Positive-QTOF | splash10-001l-5900000000-2617af4bc7208cf0a66a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 10V, Negative-QTOF | splash10-03di-0900000000-8c12a38a762d71ad38e1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 20V, Negative-QTOF | splash10-03di-0900000000-8c12a38a762d71ad38e1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrachloroethane 40V, Negative-QTOF | splash10-03di-0900000000-8c12a38a762d71ad38e1 | 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 | 11911 |
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KEGG Compound ID | C14705 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | 1,1,1,2-Tetrachloroethane |
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METLIN ID | Not Available |
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PubChem Compound | 12418 |
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PDB ID | Not Available |
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ChEBI ID | 34024 |
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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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