Amidosulfuron
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Basic Info
| Common Name | Amidosulfuron(F06049) |
| 2D Structure | |
| FRCD ID | F06049 |
| CAS Number | 120923-37-7 |
| PubChem CID | 91777 |
| Formula | C9H15N5O7S2 |
| IUPAC Name | 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea |
| InChI Key | CTTHWASMBLQOFR-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) |
| Canonical SMILES | CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC |
| Isomeric SMILES | CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC |
| Synonyms |
Amidosulfuron [ISO]
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
Amidosulfuron
120923-37-7
UNII-6ZNU868K0S
AC1L3MSD
6ZNU868K0S
SureCN54922
SCHEMBL54922
CHEBI:2635
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Pyrimidine - Organic sulfuric acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 369.367 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Complexity | 599 |
| Monoisotopic Mass | 369.041 |
| Exact Mass | 369.041 |
| XLogP | -0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.7879 |
| Human Intestinal Absorption | HIA+ | 0.9388 |
| Caco-2 Permeability | Caco2- | 0.5794 |
| P-glycoprotein Substrate | Non-substrate | 0.8155 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8254 |
| Non-inhibitor | 0.9860 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9419 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5277 |
| CYP450 2D6 Substrate | Non-substrate | 0.8604 |
| CYP450 3A4 Substrate | Non-substrate | 0.6720 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8301 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7901 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8049 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9315 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9495 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9673 |
| Non-inhibitor | 0.8618 | |
| AMES Toxicity | Non AMES toxic | 0.6878 |
| Carcinogens | Non-carcinogens | 0.8318 |
| Fish Toxicity | High FHMT | 0.7892 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8354 |
| Honey Bee Toxicity | Low HBT | 0.7634 |
| Biodegradation | Not ready biodegradable | 0.9790 |
| Acute Oral Toxicity | III | 0.6841 |
| Carcinogenicity (Three-class) | Non-required | 0.6001 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9358 | LogS |
| Caco-2 Permeability | 0.7056 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0759 | LD50, mol/kg |
| Fish Toxicity | 1.8901 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3725 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Radishes (Black radishes/winter radishes/ 'Gros noir d'hiver', Daikon/japanese radishes, Maca roots, Small radishes, Tigernuts,) | 0213080 | European Union | 0.01* | 12/02/2016 | |
| Rye | 0500070 | European Union | 0.01* | 12/02/2016 | |
| Others (2) | 0161990 | European Union | 0.01* | 12/02/2016 | |
| (b) inedible peel, small | 0162000 | European Union | 0.01* | 12/02/2016 | |
| Kiwi fruits (green, red, yellow) | 0162010 | European Union | 0.01* | 12/02/2016 | |
| Litchis/lychees (Longans, Marulas, Salaks/snake fruits, Spanish limes/mamoncillos/genips, Baels,) | 0162020 | European Union | 0.01* | 12/02/2016 | |
| Passionfruits/maracujas (Banana passionfruits, Giant granadillas, Granadillas, Monstera fruits, Wingedstem passionflower fruits,) | 0162030 | European Union | 0.01* | 12/02/2016 | |
| Prickly pears/cactus fruits (Pitayas/dragon fruits, Red pitayas, Saguaro fruits, Yellow pitayas,) | 0162040 | European Union | 0.01* | 12/02/2016 | |
| Star apples/cainitos | 0162050 | European Union | 0.01* | 12/02/2016 | |
| American persimmons/Virginia kaki (Black sapotes, Green sapotes, White sapotes, Yellow sapotes/canistels,) | 0162060 | European Union | 0.01* | 12/02/2016 | |
| Others (2) | 0162990 | European Union | 0.01* | 12/02/2016 | |
| (c) inedible peel, large | 0163000 | European Union | 0.01* | 12/02/2016 | |
| Avocados (Avocados for oil production,) | 0163010 | European Union | 0.01* | 12/02/2016 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 12/02/2016 | |
| Mangoes | 0163030 | European Union | 0.01* | 12/02/2016 | |
| Others (2) | 0233990 | European Union | 0.01* | 12/02/2016 | |
| Granate apples/pomegranates | 0163050 | European Union | 0.01* | 12/02/2016 | |
| Guavas (Brazilian guavas, Cattley guavas, Costarican guavas, Guayabillos, Parà guavas,) | 0163070 | European Union | 0.01* | 12/02/2016 | |
| Pineapples | 0163080 | European Union | 0.01* | 12/02/2016 | |
| Breadfruits (Jackfruits, Other species of genus Artocarpus, not elsewhere mentioned,) | 0163090 | European Union | 0.01* | 12/02/2016 |