Triflusulfuron-Methyl
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Basic Info
| Common Name | Triflusulfuron-Methyl(F05153) |
| 2D Structure | |
| Description | Triflusulfuron-methyl is a selective postemergence sulfonylurea herbicide for the control of annual and perennial broadleaf weeds and grasses in sugar beets (Beta vulgaris). Similar to other sulfonylureas, the site of action of triflusulfuron methyl is acetolactate synthase (ALS), an enzyme involved in branched-chain amino acid biosynthesis. |
| FRCD ID | F05153 |
| CAS Number | 126535-15-7 |
| PubChem CID | 92434 |
| Formula | C17H19F3N6O6S |
| IUPAC Name | methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate |
| InChI Key | IMEVJVISCHQJRM-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28) |
| Canonical SMILES | CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)OC |
| Isomeric SMILES | CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)OC |
| Synonyms |
Triflusulfuron-methyl
Triflusulfuron-methyl [ISO]
Methyl 2-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylaminocarbonylaminosulfonyl]-3-methylbenzoate
126535-15-7
Safari
Triflusulfuron methyl
Upbeet
UNII-Y8AR13FYC0
DPX 66037
Y8AR13FYC0
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Sulfonylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | S-triazinyl-2-sulfonylureas |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | S-triazinyl-2-sulfonylurea - Benzenesulfonamide - Benzoate ester - Benzoic acid or derivatives - Benzenesulfonyl group - Alkoxy-s-triazine - Benzoyl - Dialkylarylamine - Alkyl aryl ether - Aminotriazine - Amino-1,3,5-triazine - Toluene - N-aliphatic s-triazine - 1,3,5-triazine - Monocyclic benzene moiety - Benzenoid - Triazine - Heteroaromatic compound - Methyl ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Carbonyl group - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 492.43 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 8 |
| Complexity | 793 |
| Monoisotopic Mass | 492.104 |
| Exact Mass | 492.104 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5645 |
| Human Intestinal Absorption | HIA+ | 0.8812 |
| Caco-2 Permeability | Caco2- | 0.6039 |
| P-glycoprotein Substrate | Non-substrate | 0.7215 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6407 |
| Non-inhibitor | 0.8538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8626 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5103 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5259 |
| CYP450 2D6 Substrate | Non-substrate | 0.8344 |
| CYP450 3A4 Substrate | Non-substrate | 0.5843 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6768 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5580 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6427 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6056 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5740 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9878 |
| Non-inhibitor | 0.6448 | |
| AMES Toxicity | Non AMES toxic | 0.6688 |
| Carcinogens | Non-carcinogens | 0.7165 |
| Fish Toxicity | High FHMT | 0.9684 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8320 |
| Honey Bee Toxicity | Low HBT | 0.8332 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6603 |
| Carcinogenicity (Three-class) | Non-required | 0.5824 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9423 | LogS |
| Caco-2 Permeability | 0.4474 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1929 | LD50, mol/kg |
| Fish Toxicity | 1.4068 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5368 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spices | Japan | 0.05ppm | |||
| Other Herbs | Japan | 0.05ppm | |||
| Other Vegetables | Japan | 0.05ppm | |||
| Other Composite Vegetables | Japan | 0.05ppm | |||
| Sugar Beet | Japan | 0.05ppm | |||
| Molasses | Canada | 0.05mg/kg | |||
| Sugar | Canada | 0.05mg/kg | |||
| Sugar Beets | Canada | 0.05mg/kg | |||
| Chicory Roots | Canada | 0.05mg/kg |