| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:19:23 UTC |
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| Update Date | 2016-11-09 01:23:00 UTC |
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| Accession Number | CHEM043831 |
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| Identification |
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| Common Name | Pyroxsulam |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| N-{5,7-dimethoxy-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulphonamide | Generator |
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| Chemical Formula | C14H13F3N6O5S |
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| Average Molecular Mass | 434.350 g/mol |
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| Monoisotopic Mass | 434.062 g/mol |
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| CAS Registry Number | 422556-08-9 |
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| IUPAC Name | N-{5,7-dimethoxy-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide |
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| Traditional Name | N-{5,7-dimethoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide |
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| SMILES | COC1=NC2=NC(NN2C(OC)=C1)=NS(=O)(=O)C1=C(C=CN=C1OC)C(F)(F)F |
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| InChI Identifier | InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) |
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| InChI Key | GLBLPMUBLHYFCW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Pyridinesulfonamides |
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| Direct Parent | Pyridinesulfonamides |
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| Alternative Parents | |
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| Substituents | - Pyridine-3-sulfonamide
- Triazolopyrimidine
- Alkyl aryl ether
- Pyrimidine
- Organosulfonic acid amide
- Azole
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid or derivatives
- Aminosulfonyl compound
- 1,2,4-triazole
- Triazole
- Sulfonyl
- Ether
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Alkyl halide
- Hydrocarbon derivative
- Alkyl fluoride
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-000i-0130900000-b7a46baf49f5cfd527db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-0490400000-74314eeefbfa6e043ecc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03e9-6901000000-2eb4d1a4f3b3f0281e70 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0010900000-dbfabcd8cd0a67954797 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pi0-6419000000-162056d1ca88dad074f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-b7b6dd071a1bce48b829 | 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 | Not Available |
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| PubChem Compound ID | 11571555 |
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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 | Not Available |
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