| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:15:05 UTC |
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| Update Date | 2016-11-09 01:22:59 UTC |
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| Accession Number | CHEM043767 |
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| Identification |
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| Common Name | Triazoxide |
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| Class | Small Molecule |
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| Description | A member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 7-Chloro-3-imidazol-1-yl-1,2,4-benzotriazine 1-oxide | ChEBI |
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| Chemical Formula | C10H6ClN5O |
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| Average Molecular Mass | 247.640 g/mol |
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| Monoisotopic Mass | 247.026 g/mol |
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| CAS Registry Number | 72459-58-6 |
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| IUPAC Name | 7-chloro-3-(1H-imidazol-1-yl)-1lambda5,2,4-benzotriazin-1-one |
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| Traditional Name | 7-chloro-3-(imidazol-1-yl)-1lambda5,2,4-benzotriazin-1-one |
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| SMILES | ClC1=CC2=C(C=C1)N=C(N=N2=O)N1C=CN=C1 |
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| InChI Identifier | InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H |
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| InChI Key | IQGKIPDJXCAMSM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Triazines |
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| Sub Class | 1,2,4-triazines |
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| Direct Parent | 1,2,4-triazines |
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| Alternative Parents | |
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| Substituents | - Aryl chloride
- Aryl halide
- N-substituted imidazole
- Benzenoid
- 1,2,4-triazine
- Azole
- Imidazole
- Heteroaromatic compound
- Azacycle
- Organic oxide
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-78fdbc0d985cbf938c31 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0090000000-b47eece0890cb289c780 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-b7865f151cf2565bae3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-2e97d1959e1dd3f0ebaf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-ade3ff5aca9180cef0bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2090000000-01aa1888108e6589cf83 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 83335 |
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| PubChem Compound ID | 93422 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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