Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 07:20:43 UTC |
---|
Update Date | 2021-09-26 23:01:45 UTC |
---|
HMDB ID | HMDB0250340 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Clofentezine |
---|
Description | Clofentezine, also known as bisclofentazin or apollo, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. It acts primarily as an ovicide, with some activity on early motile stages. Clofentezine does not pose a high toxicity risk to humans. Clofentezine is an extremely weak basic (essentially neutral) compound (based on its pKa). Clofentezine is a potentially toxic compound. Used on a wide range of crops – apples, pears, stone fruit, nuts, ornamentals, almonds etc. Clofentezine is an acaricide used for the residual control of mites. However, there is an increase of incidences of thyroid adenomas, adenocarcinomas, thyroid hyperplasia, agglomeration of colloid and thyroid hormones in rats receiving prolonged treatment of high dose of clofentezine. The main toxicological effects seen in studies in rats and dogs were hepatotoxicity and changes to the thyroid, including follicular hyperplasia. The examination also included tests for hearing, lung function, urine analysis and blood tests when these were considered appropriate. The medical examination included an extensive physical examination (including height, body weight, skin, ear, nose and throat, and respiratory, nervous, alimentary, reticulo-endothelial and cardiovascular systems, and locomotion) and specific tests for blood pressure and vision. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clofentezine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clofentezine 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 | ClC1=CC=CC=C1C1=NN=C(N=N1)C1=CC=CC=C1Cl InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H |
---|
Synonyms | Value | Source |
---|
3,6-Bis(O-chlorophenyl)-1,2,4,5-tetrazine | ChEBI | Apollo | ChEBI | Bisclofentazin | ChEBI | Bisclofentazine | ChEBI | 3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine | MeSH | Bisclofentezin | MeSH |
|
---|
Chemical Formula | C14H8Cl2N4 |
---|
Average Molecular Weight | 303.146 |
---|
Monoisotopic Molecular Weight | 302.01260169 |
---|
IUPAC Name | bis(2-chlorophenyl)-1,2,4,5-tetrazine |
---|
Traditional Name | clofentezine |
---|
CAS Registry Number | Not Available |
---|
SMILES | ClC1=CC=CC=C1C1=NN=C(N=N1)C1=CC=CC=C1Cl |
---|
InChI Identifier | InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H |
---|
InChI Key | UXADOQPNKNTIHB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Halobenzenes |
---|
Direct Parent | Chlorobenzenes |
---|
Alternative Parents | |
---|
Substituents | - Chlorobenzene
- Tetrazine
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
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 | | Show more...
---|
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 - Clofentezine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2020-08-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clofentezine 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 - Clofentezine 10V, Positive-QTOF | splash10-0udi-0009000000-d220243ff8b5138ff824 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 20V, Positive-QTOF | splash10-0udi-0009000000-fcadec4c8a6f9a65a53c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 40V, Positive-QTOF | splash10-0udi-2029000000-2685aaac0dd41b2dc351 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 10V, Negative-QTOF | splash10-0udi-0009000000-c5e3262bb5e4d5d156ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 20V, Negative-QTOF | splash10-0udi-0009000000-b515553871be1b93cf5e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 40V, Negative-QTOF | splash10-0udi-0159000000-29ce81bd30d833922e4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 10V, Positive-QTOF | splash10-0udi-0019000000-1d055bbed57f3855c654 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 20V, Positive-QTOF | splash10-0udi-0009000000-81653b4efc705ac4d11f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 40V, Positive-QTOF | splash10-0udi-0195000000-4107a63322ff2f2f8391 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 10V, Negative-QTOF | splash10-0udi-0009000000-bf3df37cdb42b506ae32 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 20V, Negative-QTOF | splash10-0udi-0009000000-bf3df37cdb42b506ae32 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clofentezine 40V, Negative-QTOF | splash10-0udi-0029000000-11cad6c233fe93118e97 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
| 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 | Not Available |
---|
KEGG Compound ID | C18576 |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 73670 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 39315 |
---|
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 ]
|
---|