Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:09:29 UTC |
---|
Update Date | 2021-09-26 22:53:14 UTC |
---|
HMDB ID | HMDB0245048 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-Chloro-1,1,1-trifluoroethane |
---|
Description | 2-Chloro-1,1,1-trifluoroethane, also known as 1,1,1-trifluoro-2-chloroethane or 2-CTE, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a significant number of articles have been published on 2-Chloro-1,1,1-trifluoroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-1,1,1-trifluoroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-1,1,1-trifluoroethane 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. |
---|
Structure | InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 |
---|
Synonyms | Value | Source |
---|
1,1,1-Trifluoro-2-chloroethane | MeSH | 1-Chloro-2,2,2-trifluoroethane | MeSH | 2-CTE | MeSH | 2-Chloro-1,1,1,-trifluoroethane | MeSH | FC-133a | MeSH |
|
---|
Chemical Formula | C2H2ClF3 |
---|
Average Molecular Weight | 118.48 |
---|
Monoisotopic Molecular Weight | 117.9797123 |
---|
IUPAC Name | 2-chloro-1,1,1-trifluoroethane |
---|
Traditional Name | 1,1,1-trifluoro-2-chloroethane |
---|
CAS Registry Number | Not Available |
---|
SMILES | FC(F)(F)CCl |
---|
InChI Identifier | InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 |
---|
InChI Key | CYXIKYKBLDZZNW-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organohalogen compounds |
---|
Class | Organofluorides |
---|
Sub Class | Not Available |
---|
Direct Parent | Organofluorides |
---|
Alternative Parents | |
---|
Substituents | - Hydrocarbon derivative
- Organofluoride
- Organochloride
- Alkyl halide
- Alkyl fluoride
- Alkyl chloride
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-1,1,1-trifluoroethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9500000000-21699dfe7df3d3d38faa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 10V, Positive-QTOF | splash10-014i-0900000000-6937337253228e23261c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 20V, Positive-QTOF | splash10-014i-0900000000-064c7abc976954a6bb70 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 40V, Positive-QTOF | splash10-0002-9000000000-4946c9e6052e9e5f164d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 10V, Negative-QTOF | splash10-014i-0900000000-bc107f97707f815efaa8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 20V, Negative-QTOF | splash10-014i-2900000000-b50256e1af92897fc640 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 40V, Negative-QTOF | splash10-0002-9400000000-76beb7565f866d531204 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 10V, Positive-QTOF | splash10-014i-0900000000-bdbba901b424d43a23e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 20V, Positive-QTOF | splash10-014i-0900000000-bdbba901b424d43a23e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 40V, Positive-QTOF | splash10-0002-9100000000-86676518a72bcf714f18 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 10V, Negative-QTOF | splash10-014i-0900000000-0001d40e4c84a4e63285 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 20V, Negative-QTOF | splash10-014i-0900000000-0001d40e4c84a4e63285 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,1,1-trifluoroethane 40V, Negative-QTOF | splash10-014i-0900000000-0001d40e4c84a4e63285 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|