Ethametsulfuron Methyl
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Basic Info
| Common Name | Ethametsulfuron Methyl(F05412) |
| 2D Structure | |
| Description | Ethametsulfuron-methyl is a selective herbicide for the control of wild mustard, stinkweed and other broad-leaved weeds especially in canola. It is moderately soluble in water, non-volatile and, based on its chemical properties, presents a high risk of leaching to groundwater. It is relatively persistent in both soil and aqueous systems. It has a low mammalian toxicity but may bio-accumulate. It has a low toxicity to birds and most aquatic species, the exception being aquatic plants including algae. It is moderately toxic to honeybees |
| FRCD ID | F05412 |
| CAS Number | 97780-06-8 |
| PubChem CID | 91756 |
| Formula | C15H18N6O6S |
| IUPAC Name | methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate |
| InChI Key | ZINJLDJMHCUBIP-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23) |
| Canonical SMILES | CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC |
| Isomeric SMILES | CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC |
| Synonyms |
Ethametsulfuron-methyl
methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate
Ethametsulfuron methyl
97780-06-8
UNII-C54ZP2XRYX
DPX-A 7881
C54ZP2XRYX
CHEMBL1885280
Methyl 2-(((((4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate
Methyl 2-((4-ethoxy-6-methylamino-1,3,5-triazin-2-yl)carbamoylsulfamoyl)benzoate (IUPAC)
|
| 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 - Benzenesulfonyl group - Benzoic acid or derivatives - Alkoxy-s-triazine - Benzoyl - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methyl ester - Aminosulfonyl compound - Heteroaromatic compound - Carbonic acid derivative - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organosulfur compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organooxygen compound - 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 | 410.405 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Complexity | 641 |
| Monoisotopic Mass | 410.101 |
| Exact Mass | 410.101 |
| XLogP | 1.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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- | 0.6668 |
| Human Intestinal Absorption | HIA+ | 0.7030 |
| Caco-2 Permeability | Caco2- | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.7594 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7401 |
| Non-inhibitor | 0.9329 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8941 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5110 |
| CYP450 2D6 Substrate | Non-substrate | 0.8601 |
| CYP450 3A4 Substrate | Non-substrate | 0.6626 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5260 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7013 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5936 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7274 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.7860 | |
| AMES Toxicity | Non AMES toxic | 0.7023 |
| Carcinogens | Non-carcinogens | 0.7850 |
| Fish Toxicity | High FHMT | 0.8715 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8143 |
| Honey Bee Toxicity | Low HBT | 0.7811 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7814 |
| Carcinogenicity (Three-class) | Non-required | 0.5631 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6160 | LogS |
| Caco-2 Permeability | 0.4063 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9696 | LD50, mol/kg |
| Fish Toxicity | 1.6138 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4606 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 14/08/2011 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 14/08/2011 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 14/08/2011 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 14/08/2011 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 14/08/2011 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 14/08/2011 | |
| Others (2) | 0110990 | European Union | 0.01* | 14/08/2011 | |
| Tree nuts | 0120000 | European Union | 0.01* | 14/08/2011 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 14/08/2011 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 14/08/2011 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 14/08/2011 | |
| Chestnuts | 0120040 | European Union | 0.01* | 14/08/2011 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 14/08/2011 | |
| Macadamias | 0120070 | European Union | 0.01* | 14/08/2011 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 14/08/2011 | |
| Pistachios | 0120100 | European Union | 0.01* | 14/08/2011 | |
| Walnuts | 0120110 | European Union | 0.01* | 14/08/2011 | |
| Others (2) | 0120990 | European Union | 0.01* | 14/08/2011 | |
| Pome fruits | 0130000 | European Union | 0.01* | 14/08/2011 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 14/08/2011 |