Ethoxysulfuron
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Basic Info
| Common Name | Ethoxysulfuron(F06039) |
| 2D Structure | |
| FRCD ID | F06039 |
| CAS Number | 126801-58-9 |
| PubChem CID | 3623881 |
| Formula | C15H18N4O7S |
| IUPAC Name | (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate |
| InChI Key | UWVKRNOCDUPIDM-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) |
| Canonical SMILES | CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Isomeric SMILES | CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Synonyms |
(2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamate
Ethoxysulfuron
126801-58-9
UNII-2A9C8090ZD
CHEMBL2313153
CHEBI:81748
UWVKRNOCDUPIDM-UHFFFAOYSA-N
2A9C8090ZD
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-ethoxyphenoxysulfonyl)urea
Ethoxysulfuron [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Organic sulfuric acid or derivatives - Heteroaromatic compound - Carboximidic acid derivative - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 398.39 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Complexity | 559 |
| Monoisotopic Mass | 398.09 |
| Exact Mass | 398.09 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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+ | 0.6978 |
| Human Intestinal Absorption | HIA+ | 0.9662 |
| Caco-2 Permeability | Caco2- | 0.5994 |
| P-glycoprotein Substrate | Non-substrate | 0.7380 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5856 |
| Non-inhibitor | 0.9297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9020 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6241 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7863 |
| CYP450 2D6 Substrate | Non-substrate | 0.8348 |
| CYP450 3A4 Substrate | Non-substrate | 0.5656 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5955 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6952 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8645 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6902 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8600 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7595 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9515 |
| Non-inhibitor | 0.7075 | |
| AMES Toxicity | Non AMES toxic | 0.5981 |
| Carcinogens | Non-carcinogens | 0.5160 |
| Fish Toxicity | High FHMT | 0.5857 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8868 |
| Honey Bee Toxicity | Low HBT | 0.7294 |
| Biodegradation | Not ready biodegradable | 0.9885 |
| Acute Oral Toxicity | III | 0.6253 |
| Carcinogenicity (Three-class) | Non-required | 0.5886 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4534 | LogS |
| Caco-2 Permeability | 0.7109 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3175 | LD50, mol/kg |
| Fish Toxicity | 1.5555 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4538 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Cereals Do Not Include Rice | Britain | 0.05mg/kg | |||
| Rice | Britain | 0.05mg/kg | |||
| Millet | Britain | 0.05mg/kg | |||
| Buckwheat | Britain | 0.05mg/kg | |||
| Maize | Britain | 0.05mg/kg | |||
| Triticale | Britain | 0.05mg/kg | |||
| Oats | Britain | 0.05mg/kg | |||
| Sorghum | Britain | 0.05mg/kg | |||
| Barley | Britain | 0.05mg/kg | |||
| Rye | Britain | 0.05mg/kg | |||
| Wheat | Britain | 0.05mg/kg | |||
| Hop | Britain | 0.1mg/kg | |||
| Tea | Britain | 0.1mg/kg | |||
| Ware Potatoes | Britain | 0.05mg/kg | |||
| Early Potatoes | Britain | 0.05mg/kg | |||
| Other Oilseeds | Britain | 0.05mg/kg | |||
| Hemp Seed | Britain | 0.05mg/kg | |||
| Cotton Seed | Britain | 0.05mg/kg | |||
| Mustard Seed | Britain | 0.05mg/kg | |||
| Rape Seed | Britain | 0.05mg/kg |