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 21:04:21 UTC |
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Update Date | 2021-09-26 22:51:10 UTC |
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HMDB ID | HMDB0243848 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Chlorobutane |
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Description | 1-Chlorobutane, also known as butyl chloride, 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 a significant number of articles have been published on 1-Chlorobutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-chlorobutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Chlorobutane 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/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 |
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Synonyms | Value | Source |
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Butyl chloride | HMDB |
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Chemical Formula | C4H9Cl |
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Average Molecular Weight | 92.57 |
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Monoisotopic Molecular Weight | 92.039278 |
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IUPAC Name | 1-chlorobutane |
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Traditional Name | 1-chlorobutane |
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CAS Registry Number | Not Available |
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SMILES | CCCCCl |
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InChI Identifier | InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 |
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InChI Key | VFWCMGCRMGJXDK-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 | 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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Experimental GC-MS | GC-MS Spectrum - 1-Chlorobutane EI-B (Non-derivatized) | splash10-0a6u-9000000000-0350104e9b48c471c55a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Chlorobutane EI-B (Non-derivatized) | splash10-0a6u-9000000000-2bbe44ca1f38152734c7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Chlorobutane GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9000000000-49d9db47eced3ba50c93 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Chlorobutane 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-Chlorobutane 10V, Positive-QTOF | splash10-0006-9000000000-d5a1c415113c38ce58b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Positive-QTOF | splash10-0006-9000000000-ae3107f347fab703726d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Positive-QTOF | splash10-0a4l-9000000000-ff8fdb07564ee2963977 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Negative-QTOF | splash10-0006-9000000000-225e9fb0ff68acb66e80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Negative-QTOF | splash10-052f-9000000000-fcc672f3964bf22c2bda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Negative-QTOF | splash10-0a4i-9000000000-db6f86a1dfcd4aab2c7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Positive-QTOF | splash10-052f-9000000000-3fcfcd456d8ee76b3a2f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Positive-QTOF | splash10-0a4l-9000000000-913945b4f40633ce788f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Positive-QTOF | splash10-052f-9000000000-a56e8c6bf1910765832c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Negative-QTOF | splash10-0006-9000000000-ecb0ce0c72dfdd9e9395 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 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 | DB11534 |
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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 | 7714 |
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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 | 1-Chlorobutane |
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METLIN ID | Not Available |
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PubChem Compound | 8005 |
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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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