Azimsulfuron
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Basic Info
| Common Name | Azimsulfuron(F06118) |
| 2D Structure | |
| FRCD ID | F06118 |
| CAS Number | 120162-55-2 |
| PubChem CID | 86355 |
| Formula | C13H16N10O5S |
| IUPAC Name | 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltetrazol-5-yl)pyrazol-3-yl]sulfonylurea |
| InChI Key | MAHPNPYYQAIOJN-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) |
| Canonical SMILES | CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC |
| Isomeric SMILES | CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC |
| Synonyms |
Azimsulfuron
120162-55-2
Azimsulfuron [ISO]
DPX 47
DPX-A 8947
IN-A 894
UNII-R959I3139C
A8947
A 8947
A-8947
|
| 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 | Pyrimidinyl-2-sulfonylureas |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidinyl-2-sulfonylurea - Alkyl aryl ether - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Tetrazole - Sulfonyl - Carbonic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 424.396 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Complexity | 665 |
| Monoisotopic Mass | 424.103 |
| Exact Mass | 424.103 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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- | 0.5249 |
| Human Intestinal Absorption | HIA+ | 0.9607 |
| Caco-2 Permeability | Caco2- | 0.5763 |
| P-glycoprotein Substrate | Non-substrate | 0.7930 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8410 |
| Non-inhibitor | 0.9485 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9313 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6207 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5455 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Non-substrate | 0.6666 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8624 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6023 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9031 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7673 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9143 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8956 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9774 |
| Non-inhibitor | 0.8287 | |
| AMES Toxicity | Non AMES toxic | 0.6635 |
| Carcinogens | Non-carcinogens | 0.7120 |
| Fish Toxicity | High FHMT | 0.9877 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8651 |
| Honey Bee Toxicity | Low HBT | 0.8622 |
| Biodegradation | Not ready biodegradable | 0.9458 |
| Acute Oral Toxicity | III | 0.7706 |
| Carcinogenicity (Three-class) | Non-required | 0.6181 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1250 | LogS |
| Caco-2 Permeability | 0.5841 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9599 | LD50, mol/kg |
| Fish Toxicity | 1.6987 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4787 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Mulberries (black and white) | 0154060 | European Union | 0.01* | 11/10/2014 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 11/10/2014 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 11/10/2014 | |
| Macadamias | 0120070 | European Union | 0.01* | 11/10/2014 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 11/10/2014 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 11/10/2014 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 11/10/2014 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 11/10/2014 | |
| 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* | 11/10/2014 | |
| Others (2) | 0110990 | European Union | 0.01* | 11/10/2014 | |
| Tree nuts | 0120000 | European Union | 0.01* | 11/10/2014 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 11/10/2014 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 11/10/2014 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 11/10/2014 | |
| Chestnuts | 0120040 | European Union | 0.01* | 11/10/2014 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 11/10/2014 | |
| Pistachios | 0120100 | European Union | 0.01* | 11/10/2014 | |
| Walnuts | 0120110 | European Union | 0.01* | 11/10/2014 | |
| Others (2) | 0120990 | European Union | 0.01* | 11/10/2014 | |
| Pome fruits | 0130000 | European Union | 0.01* | 11/10/2014 |