Imazosulfuron
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Basic Info
| Common Name | Imazosulfuron(F05693) |
| 2D Structure | |
| FRCD ID | F05693 |
| CAS Number | 122548-33-8 |
| PubChem CID | 92433 |
| Formula | C14H13ClN6O5S |
| IUPAC Name | 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea |
| InChI Key | NAGRVUXEKKZNHT-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22) |
| Canonical SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC |
| Isomeric SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC |
| Synonyms |
27LUJ2BJDG
1-(2-Chloroimidazo(1,2-a)pyridin-3-ylsulfonyl)-3-(4,6-dimethoxypyrimidin-2-yl)urea
Imazosulfuron
122548-33-8
Imazosulfuron [ISO]
UNII-27LUJ2BJDG
TH 913
1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
1-(2-Chloroimidazo[1,2-a]pyridin-3-ylsulfonyl)-3-(4,6-dimethoxypyrimidin-2-yl)urea
Imidazo(1,2-a)pyridine-3-sulfonamide, 2-chloro-N-(((4,6-dimethoxy- 2-pyrimidinyl)amino)carbonyl)-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Imidazopyridines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Imidazopyridine - Imidazo[1,2-a]pyridine - Alkyl aryl ether - Sulfonylurea - Aryl chloride - Aryl halide - N-substituted imidazole - Pyridine - Pyrimidine - Heteroaromatic compound - Aminosulfonyl compound - Imidazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboximidic acid derivative - Ether - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 412.805 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 622 |
| Monoisotopic Mass | 412.036 |
| Exact Mass | 412.036 |
| XLogP | 3 |
| 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- | 0.8477 |
| Human Intestinal Absorption | HIA+ | 0.9442 |
| Caco-2 Permeability | Caco2- | 0.5665 |
| P-glycoprotein Substrate | Non-substrate | 0.6937 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8140 |
| Non-inhibitor | 0.8592 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8718 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4518 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5943 |
| CYP450 2D6 Substrate | Non-substrate | 0.8400 |
| CYP450 3A4 Substrate | Non-substrate | 0.5953 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8045 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5101 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8957 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7728 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7375 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6089 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9686 |
| Non-inhibitor | 0.7373 | |
| AMES Toxicity | Non AMES toxic | 0.7158 |
| Carcinogens | Non-carcinogens | 0.6410 |
| Fish Toxicity | High FHMT | 0.9867 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9316 |
| Honey Bee Toxicity | Low HBT | 0.8703 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7716 |
| Carcinogenicity (Three-class) | Non-required | 0.6150 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8388 | LogS |
| Caco-2 Permeability | 0.7027 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9476 | LD50, mol/kg |
| Fish Toxicity | 1.6060 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6162 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Honey and other apiculture products (7) | 1040000 | European Union | 0.05* | 11/10/2014 | |
| Terrestrial invertebrate animals (Earthworms, Insects, Snails, Other terrestrial invertebrate animals, Other edible snails not belonging to the genus Helix,) | 1060000 | European Union | 0.02* | 11/10/2014 | |
| Wild terrestrial vertebrate animals (Feathered wild game, Furred wild game, Kangaroos,) | 1070000 | European Union | 0.02* | 11/10/2014 | |
| Others (2) (Emu, Nandu/greater rhea, Ostrich, Other eggs producer birds,) | 1030990 | European Union | 0.02* | 11/10/2014 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.02* | 11/10/2014 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Improvement and application of the PCPF-1@SWAT2012 model for predicting pesticidetransport: a case study of the Sakura River watershed. | Pest Manag Sci | 2018 Apr 15 | 29656603 |
| Comparison of Direct and Indirect Photolysis in Imazosulfuron Photodegradation. | J Agric Food Chem | 2017 Apr 19 | 28368590 |
| Mobility and degradation of the herbicide imazosulfuron in lysimeters under fieldconditions. | J Agric Food Chem | 2003 Jan 1 | 12502404 |
| Kinetics and mechanism of imazosulfuron hydrolysis. | J Agric Food Chem | 2001 Aug | 11513672 |
| Adsorption and desorption of imazosulfuron by soil. | J Agric Food Chem | 2000 Dec | 11141274 |