Flazasulfuron
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Basic Info
| Common Name | Flazasulfuron(F05800) |
| 2D Structure | |
| FRCD ID | F05800 |
| CAS Number | 104040-78-0 |
| PubChem CID | 93539 |
| Formula | C13H12F3N5O5S |
| IUPAC Name | 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea |
| InChI Key | HWATZEJQIXKWQS-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) |
| Canonical SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC |
| Isomeric SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC |
| Synonyms |
104040-78-0
1-(4,6-Dimethoxypyrimidin-2-yl)-3-(3-trifluoromethyl-2-pyridylsulfonyl)urea
Flazasulfuron
Shibagen [Japanese]
Flazasulfuron [ISO]
UNII-3SB13WWV30
SL-160
OK-1166
3SB13WWV30
CHEBI:81749
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinesulfonamides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine-2-sulfonamide - Alkyl aryl ether - Sulfonylurea - Pyrimidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Carboximidic acid derivative - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 407.324 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 5 |
| Complexity | 602 |
| Monoisotopic Mass | 407.051 |
| Exact Mass | 407.051 |
| XLogP | 2 |
| 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- | 0.7427 |
| Human Intestinal Absorption | HIA+ | 0.8420 |
| Caco-2 Permeability | Caco2- | 0.5771 |
| P-glycoprotein Substrate | Non-substrate | 0.7302 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7564 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9057 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6246 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5935 |
| CYP450 2D6 Substrate | Non-substrate | 0.8631 |
| CYP450 3A4 Substrate | Non-substrate | 0.6582 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8269 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6803 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9093 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9134 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7015 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9920 |
| Non-inhibitor | 0.8088 | |
| AMES Toxicity | Non AMES toxic | 0.7299 |
| Carcinogens | Non-carcinogens | 0.7353 |
| Fish Toxicity | High FHMT | 0.9525 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8872 |
| Honey Bee Toxicity | Low HBT | 0.8940 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8013 |
| Carcinogenicity (Three-class) | Non-required | 0.6104 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7299 | LogS |
| Caco-2 Permeability | 0.6464 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9420 | LD50, mol/kg |
| Fish Toxicity | 1.6381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5505 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | 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 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 11/10/2014 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 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 | |
| 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 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 11/10/2014 | |
| Jambuls/jambolans (Acerolas/Barbados cherries, Arbutus berries, Camu camus, Carandas, Coco plums, Grumichamas/Brazil cherries, Hog plums/yellow mombins, Java apples, Otaheite gooseberries, Sea grap... | 0161070 | European Union | 0.01* | 11/10/2014 | |
| Pistachios | 0120100 | European Union | 0.01* | 11/10/2014 |