| Record Information |
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| Version | 1.0 |
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| Creation Date | 2013-04-25 07:56:53 UTC |
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| Update Date | 2016-11-09 01:08:59 UTC |
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| Accession Number | CHEM002856 |
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| Identification |
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| Common Name | Oxasulfuron |
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| Class | Small Molecule |
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| Description | Oxasulfuron is a short residual post-emergence herbicide intended for treating crops such as soybeans. It is taken up by the roots and shoots and translocated to the meristematic tissue. Treated weeds die 1-3 weeks after application. |
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| Contaminant Sources | - STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Amide
- Amine
- Ester
- Ether
- Herbicide
- Organic Compound
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Oxasulphuron | Generator |
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| Chemical Formula | C17H18N4O6S |
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| Average Molecular Mass | 406.413 g/mol |
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| Monoisotopic Mass | 406.095 g/mol |
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| CAS Registry Number | 144651-06-9 |
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| IUPAC Name | oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate |
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| Traditional Name | oxasulfuron |
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| SMILES | CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1 |
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| InChI Identifier | InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) |
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| InChI Key | IOXAXYHXMLCCJJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Sulfonylureas |
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| Direct Parent | Pyrimidinyl-2-sulfonylureas |
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| Alternative Parents | |
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| Substituents | - Pyrimidinyl-2-sulfonylurea
- Benzenesulfonamide
- Benzoate ester
- Benzoic acid or derivatives
- Benzenesulfonyl group
- Benzoyl
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Organic sulfonic acid or derivatives
- Aminosulfonyl compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Carboxylic acid ester
- Carbonic acid derivative
- Oxetane
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organosulfur compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | Exogenous |
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| Cellular Locations | |
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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 | Solid |
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| Appearance | White powder. |
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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 | splash10-0a4i-7393800000-ad44cc0de7a6e35a8427 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-9670000000-8f134635642f3503d81d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdi-7901000000-e6f5d0992868d94e6072 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-6935600000-15084f1d7bffa0caf157 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3592100000-faa91ea2c10de384794f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-2972000000-d5264bf70b5865375c0d | 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) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | This is a man-made compound that is used as a pesticide. |
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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 | 86443 |
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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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