Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:05:14 UTC |
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Update Date | 2021-09-26 23:01:22 UTC |
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HMDB ID | HMDB0250113 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Chloroethane |
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Description | Ethyl chloride, also known as mono-chloroethane or C2H5CL, 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. It is present in the environment as a result of human activity. Ethyl chloride is possibly neutral. Ethyl chloride is a potentially toxic compound. Chloroethane is eliminated from the body by pulmonary exhalation. Ethyl chloride, or chloroethane, has a chemical formula C2H5Cl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloroethane 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/C2H5Cl/c1-2-3/h2H2,1H3 |
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Synonyms | Value | Source |
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1-Chloroethane | ChEBI | Aethylii chloridum | ChEBI | Aethylchlorid | ChEBI | C2H5CL | ChEBI | Chloraethan | ChEBI | Chlorethyl | ChEBI | EtCl | ChEBI | mono-Chloroethane | ChEBI | Monochlorethane | ChEBI | Monochloroethane | ChEBI | Muriatic ether | ChEBI | Chemirosa, cloretilo | MeSH | Gebauer ethyl chloride | MeSH | Gebauer's ethyl chloride | MeSH | Chloride, ethyl | MeSH | Cloretilo chemirosa | MeSH | WariActiv | MeSH | Chloraethyl dr. henning | MeSH | Gebauers ethyl chloride | MeSH | Ethyl chloride | ChEBI | Ern brand OF ethyl chloride | MeSH | Gebauer brand OF ethyl chloride | MeSH | Ritter brand OF ethyl chloride | MeSH | Henning walldorf brand OF ethyl chloride | MeSH |
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Chemical Formula | C2H5Cl |
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Average Molecular Weight | 64.514 |
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Monoisotopic Molecular Weight | 64.007977867 |
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IUPAC Name | chloroethane |
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Traditional Name | ethyl chloride |
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CAS Registry Number | Not Available |
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SMILES | CCCl |
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InChI Identifier | InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 |
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InChI Key | HRYZWHHZPQKTII-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 | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Chloroethane | CCCl | 602.1 | Standard polar | 33892256 | Chloroethane | CCCl | 414.1 | Standard non polar | 33892256 | Chloroethane | CCCl | 416.4 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Chloroethane EI-B (Non-derivatized) | splash10-004i-9000000000-189a942366091e0718c5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chloroethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9000000000-4ebb55acce146f8b18b7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chloroethane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-004i-9000000000-11f0eb48855aebd37893 | 2014-09-20 | Not Available | 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 - Chloroethane 10V, Positive-QTOF | splash10-014i-9000000000-344429f368435644d523 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 20V, Positive-QTOF | splash10-014i-9000000000-ff8ba6a1cf5cd85d51e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 40V, Positive-QTOF | splash10-016r-9000000000-8f9064b7e272fb20eda5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 10V, Negative-QTOF | splash10-03di-9000000000-351a762c6fc3dee4c33c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 20V, Negative-QTOF | splash10-03di-9000000000-2c33af82cafddccc3d56 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 40V, Negative-QTOF | splash10-03di-9000000000-97065b07abf1a3f8c6ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 10V, Positive-QTOF | splash10-014i-9000000000-34ef963de96f69d59b37 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 20V, Positive-QTOF | splash10-014i-9000000000-ccbcadecc1a8a92cafbb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 40V, Positive-QTOF | splash10-03fr-9000000000-2bf56a2252ff6edcbcf8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 10V, Negative-QTOF | splash10-03di-9000000000-23a70a049fbaf7901cd4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 20V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chloroethane 40V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | DB13259 |
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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 | Not Available |
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KEGG Compound ID | C18248 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Chloroethane |
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METLIN ID | Not Available |
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PubChem Compound | 6337 |
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PDB ID | Not Available |
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ChEBI ID | 47554 |
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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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