| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2013-04-25 07:56:52 UTC |
|---|
| Update Date | 2016-11-09 01:08:59 UTC |
|---|
| Accession Number | CHEM002836 |
|---|
| Identification |
|---|
| Common Name | Mesosulfuron-methyl |
|---|
| Class | Small Molecule |
|---|
| Description | Metsulfuron-methyl is a residual sulfonylurea herbicide that kills broadleaf weeds and some annual grasses. It is a systemic compound with foliar and soil activity, that inhibits cell division in shoots and roots. It has very low toxicity to mammals, birds, fish, and insects, but is a moderate eye irritant. |
|---|
| Contaminant Sources | - STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | - Amide
- Amine
- Ester
- Ether
- Herbicide
- Lachrymator
- Organic Compound
- Pesticide
- Synthetic Compound
|
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Mesosulphuron-methyl | Generator |
|
|---|
| Chemical Formula | C17H21N5O9S2 |
|---|
| Average Molecular Mass | 503.507 g/mol |
|---|
| Monoisotopic Mass | 503.078 g/mol |
|---|
| CAS Registry Number | 208465-21-8 |
|---|
| IUPAC Name | methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate |
|---|
| Traditional Name | methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-(methanesulfonamidomethyl)benzoate |
|---|
| SMILES | COC(=O)C1=C(C=C(CNS(C)(=O)=O)C=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 |
|---|
| InChI Identifier | InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) |
|---|
| InChI Key | NIFKBBMCXCMCAO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic nitrogen compounds |
|---|
| Class | Organonitrogen compounds |
|---|
| Sub Class | Sulfonylureas |
|---|
| Direct Parent | Pyrimidinyl-2-sulfonylureas |
|---|
| Alternative Parents | |
|---|
| Substituents | - Pyrimidinyl-2-sulfonylurea
- Benzenesulfonamide
- Benzoate ester
- Benzenesulfonyl group
- Benzoic acid or derivatives
- Benzoyl
- Alkyl aryl ether
- Pyrimidine
- Organic sulfonic acid amide
- Organosulfonic acid amide
- Benzenoid
- Monocyclic benzene moiety
- Sulfonyl
- Organosulfonic acid or derivatives
- Aminosulfonyl compound
- Methyl ester
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Carbonic acid derivative
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organosulfur compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Exogenous |
|---|
| Cellular Locations | |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Appearance | White powder. |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0239880000-075269fdb460cee12bdb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-1795100000-3a17fa51e80c10e013e9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-1973000000-8013ea23af21fd43ecc0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-4904580000-0321a16ea35ff9ecafdb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pk9-9034100000-f773442f13263d5074b0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9220000000-9e06cc687d570f1d7e8f | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
|---|
| Uses/Sources | This is a man-made compound that is used as a pesticide. |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 11409499 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
