Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:14:04 UTC |
---|
Update Date | 2021-09-26 22:51:29 UTC |
---|
HMDB ID | HMDB0244035 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 1,1,1,2-Tetrafluoroethane |
---|
Description | 1,1,1,2-Tetrafluoroethane, also known as FC-134a or norflurane, 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 very few articles have been published on 1,1,1,2-Tetrafluoroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1,2-tetrafluoroethane 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-Tetrafluoroethane 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/C2H2F4/c3-1-2(4,5)6/h1H2 |
---|
Synonyms | Value | Source |
---|
HFA-134-a | HMDB | FC-134a | HMDB | HFC 134a | HMDB | HFC-134a | HMDB | HFC134a | HMDB | Norflurane | HMDB | HFA-134a | HMDB | Hydrofluoroalkane-134a | HMDB | HFA 134a | HMDB |
|
---|
Chemical Formula | C2H2F4 |
---|
Average Molecular Weight | 102.032 |
---|
Monoisotopic Molecular Weight | 102.009262716 |
---|
IUPAC Name | 1,1,1,2-tetrafluoroethane |
---|
Traditional Name | refrigerant R134a |
---|
CAS Registry Number | Not Available |
---|
SMILES | FCC(F)(F)F |
---|
InChI Identifier | InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 |
---|
InChI Key | LVGUZGTVOIAKKC-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 | - Hydrofluorocarbon
- Hydrocarbon derivative
- Organofluoride
- Alkyl halide
- Alkyl fluoride
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
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 - 1,1,1,2-Tetrafluoroethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f89-9500000000-720552a0e60078ffd2e3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1,1,2-Tetrafluoroethane 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 - 1,1,1,2-Tetrafluoroethane 10V, Positive-QTOF | splash10-0udi-0900000000-5290b49ca7dd07834833 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 20V, Positive-QTOF | splash10-0udi-0900000000-94f85eac581b14f4cfb8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 40V, Positive-QTOF | splash10-001i-9000000000-1edb18947dafd1f93aee | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 10V, Negative-QTOF | splash10-0udi-0900000000-57a7f95b0f486d25aad2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 20V, Negative-QTOF | splash10-0udi-2900000000-1c45bcb5c9d586d90fde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 40V, Negative-QTOF | splash10-001i-9400000000-0cb93f63c539f989c035 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 10V, Positive-QTOF | splash10-0udi-0900000000-de8f5b128680ed8f15b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 20V, Positive-QTOF | splash10-0udi-0900000000-de8f5b128680ed8f15b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 40V, Positive-QTOF | splash10-01q9-9100000000-5548d3cd27eefafd4497 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 10V, Negative-QTOF | splash10-0udi-0900000000-3c61c348c9c3136b4433 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 20V, Negative-QTOF | splash10-0udi-0900000000-3c61c348c9c3136b4433 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,1,2-Tetrafluoroethane 40V, Negative-QTOF | splash10-0udi-0900000000-3c61c348c9c3136b4433 | 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 |
|
---|