Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 06:33:02 UTC |
---|
Update Date | 2021-09-26 23:00:46 UTC |
---|
HMDB ID | HMDB0249721 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione |
---|
Description | 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review very few articles have been published on 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 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 | CC1=CC=C(C=C1)N1SC(=O)N(CC2=CC=C(F)C=C2)C1=O InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H13FN2O2S |
---|
Average Molecular Weight | 316.35 |
---|
Monoisotopic Molecular Weight | 316.068177004 |
---|
IUPAC Name | 4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione |
---|
Traditional Name | 4-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC=C(C=C1)N1SC(=O)N(CC2=CC=C(F)C=C2)C1=O |
---|
InChI Identifier | InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3 |
---|
InChI Key | QUIIIYITNGOFEI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Halobenzenes |
---|
Direct Parent | Fluorobenzenes |
---|
Alternative Parents | |
---|
Substituents | - Fluorobenzene
- Toluene
- Aryl fluoride
- Aryl halide
- Azole
- Thiadiazole
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ap0-1910000000-9d16c0db7c4669cc3511 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 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 - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 10V, Positive-QTOF | splash10-014i-0009000000-fc0850a9f93b72f975b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 20V, Positive-QTOF | splash10-0a4i-0901000000-1f44d55c87350de266d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 40V, Positive-QTOF | splash10-059i-2900000000-cd6edc4686b4081c9efd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 10V, Negative-QTOF | splash10-014i-0009000000-44a11dbed1bae8e084bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 20V, Negative-QTOF | splash10-00kr-0913000000-2b1095337e344367bb5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorobenzyl)-2-p-tolyl-1,2,4-thiadiazolidine-3,5-dione 40V, Negative-QTOF | splash10-00di-4900000000-fafa9e27ab6eca6c4567 | 2021-10-12 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 2014889 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 2733079 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
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 ]
|
---|