Flucarbazone Sodium
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Flucarbazone Sodium(F06119) |
| 2D Structure | |
| FRCD ID | F06119 |
| CAS Number | |
| PubChem CID | 66782687 |
| Formula | C12H11F3N4NaO6S |
| IUPAC Name | 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide;sodium |
| InChI Key | KKCLIBMLUMCTMZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20); |
| Canonical SMILES | CN1C(=NN(C1=O)C(=O)NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na] |
| Isomeric SMILES | CN1C(=NN(C1=O)C(=O)NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na] |
| Synonyms |
Flucarbazone sodium
SCHEMBL733355
MolPort-044-560-717
MolPort-044-723-735
KS-00000G9I
AKOS030524150
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Sulfonylurea - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azole - 1,2,4-triazole - Triazoline - Heteroaromatic compound - Aminosulfonyl compound - Trihalomethane - Azacycle - Organoheterocyclic compound - Organic alkali metal salt - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 419.287 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Complexity | 705 |
| Monoisotopic Mass | 419.025 |
| Exact Mass | 419.025 |
| 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 | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7190 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5360 |
| P-glycoprotein Substrate | Non-substrate | 0.8418 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8595 |
| Non-inhibitor | 0.8880 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8863 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5852 |
| CYP450 2D6 Substrate | Non-substrate | 0.8167 |
| CYP450 3A4 Substrate | Non-substrate | 0.6250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7927 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5067 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9206 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5920 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7330 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9702 |
| Non-inhibitor | 0.8261 | |
| AMES Toxicity | Non AMES toxic | 0.6552 |
| Carcinogens | Non-carcinogens | 0.6480 |
| Fish Toxicity | High FHMT | 0.9379 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8479 |
| Honey Bee Toxicity | Low HBT | 0.8280 |
| Biodegradation | Not ready biodegradable | 0.9886 |
| Acute Oral Toxicity | III | 0.5766 |
| Carcinogenicity (Three-class) | Non-required | 0.6280 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3053 | LogS |
| Caco-2 Permeability | 0.8166 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4458 | LD50, mol/kg |
| Fish Toxicity | 1.6173 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4894 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Wheat | Japan | 0.01ppm |