Flupyrsulfuron-Methyl
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Basic Info
| Common Name | Flupyrsulfuron-Methyl(F06076) |
| 2D Structure | |
| FRCD ID | F06076 |
| CAS Number | 144740-53-4 |
| PubChem CID | 170354 |
| Formula | C15H14F3N5O7S |
| IUPAC Name | methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate |
| InChI Key | DTVOKYWXACGVGO-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25) |
| Canonical SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC |
| Isomeric SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC |
| Synonyms |
Flupyrsulfuron-methyl [ISO]
3-Pyridinecarboxylicacid,2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-6-(trifluoromethyl)-,methyl ester
Flupyrsulfuron-methyl
UNII-8D7IY4M255
144740-53-4
8D7IY4M255
3-Pyridinecarboxylic acid, 2-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-6-(trifluoromethyl)-, methyl ester
3-Pyridinecarboxylic acid, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-6-(trifluoromethyl)-, methyl ester
ACMC-20d5yw
AC1L55GF
|
| 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 - Pyridine-2-sulfonamide - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Pyridine - Pyrimidine - Heteroaromatic compound - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - 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 | 465.36 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 7 |
| Complexity | 736 |
| Monoisotopic Mass | 465.057 |
| Exact Mass | 465.057 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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- | 0.7958 |
| Human Intestinal Absorption | HIA+ | 0.6049 |
| Caco-2 Permeability | Caco2- | 0.5874 |
| P-glycoprotein Substrate | Non-substrate | 0.7588 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7470 |
| Non-inhibitor | 0.9756 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9233 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5704 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5797 |
| CYP450 2D6 Substrate | Non-substrate | 0.8546 |
| CYP450 3A4 Substrate | Non-substrate | 0.6529 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8130 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6589 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7106 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8658 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7228 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9938 |
| Non-inhibitor | 0.8107 | |
| AMES Toxicity | Non AMES toxic | 0.7085 |
| Carcinogens | Non-carcinogens | 0.7305 |
| Fish Toxicity | High FHMT | 0.9669 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8503 |
| Honey Bee Toxicity | Low HBT | 0.8822 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7819 |
| Carcinogenicity (Three-class) | Non-required | 0.6022 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9005 | LogS |
| Caco-2 Permeability | 0.4837 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9950 | LD50, mol/kg |
| Fish Toxicity | 1.5634 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5615 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.02* | 13/05/2015 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 13/05/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 13/05/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 13/05/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 13/05/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 13/05/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.02* | 13/05/2015 | |
| Others (2) | 0110990 | European Union | 0.02* | 13/05/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 13/05/2015 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 13/05/2015 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 13/05/2015 | |
| Chestnuts | 0120040 | European Union | 0.02* | 13/05/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 13/05/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 13/05/2015 | |
| Macadamias | 0120070 | European Union | 0.02* | 13/05/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.02* | 13/05/2015 | |
| Pistachios | 0120100 | European Union | 0.02* | 13/05/2015 | |
| Walnuts | 0120110 | European Union | 0.02* | 13/05/2015 | |
| Others (2) | 0120990 | European Union | 0.02* | 13/05/2015 | |
| Pome fruits | 0130000 | European Union | 0.02* | 13/05/2015 |