Fluthiacet-Methyl
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Basic Info
| Common Name | Fluthiacet-Methyl(F06038) |
| 2D Structure | |
| FRCD ID | F06038 |
| CAS Number | 117337-19-6 |
| PubChem CID | 93542 |
| Formula | C15H15ClFN3O3S2 |
| IUPAC Name | methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate |
| InChI Key | ZCNQYNHDVRPZIH-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 |
| Canonical SMILES | COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl |
| Isomeric SMILES | COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl |
| Synonyms |
HSDB 7270
CGA 248757
Fluthiacet-methyl
Action
117337-19-6
Fluthiacet-methyl [ISO]
KIH 9201
UNII-7C989JK2XB
7C989JK2XB
CHEBI:5133
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thiophenol ether - Aryl thioether - Halobenzene - Fluorobenzene - Alkylarylthioether - Chlorobenzene - Aryl chloride - Benzenoid - Pyridazine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Thiadiazole - Methyl ester - Azole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 403.871 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Complexity | 568 |
| Monoisotopic Mass | 403.023 |
| Exact Mass | 403.023 |
| XLogP | 3.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.6546 |
| Human Intestinal Absorption | HIA+ | 0.8787 |
| Caco-2 Permeability | Caco2- | 0.5570 |
| P-glycoprotein Substrate | Substrate | 0.6194 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6263 |
| Non-inhibitor | 0.5155 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6025 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5304 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6947 |
| CYP450 2D6 Substrate | Non-substrate | 0.8041 |
| CYP450 3A4 Substrate | Substrate | 0.6378 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5124 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6479 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8484 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6694 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5972 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7209 |
| Non-inhibitor | 0.6504 | |
| AMES Toxicity | Non AMES toxic | 0.5314 |
| Carcinogens | Non-carcinogens | 0.8251 |
| Fish Toxicity | High FHMT | 0.9999 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9788 |
| Honey Bee Toxicity | Low HBT | 0.8837 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5885 |
| Carcinogenicity (Three-class) | Non-required | 0.5486 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9344 | LogS |
| Caco-2 Permeability | 0.6116 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6336 | LD50, mol/kg |
| Fish Toxicity | 1.1753 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7349 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Soybeans,Dry | Japan | 0.01ppm | |||
| Other Cereal Grains | Japan | 0.1ppm | |||
| Buckwheat | Japan | 0.1ppm | |||
| Corn(Maize) | Japan | 0.1ppm | |||
| Rye | Japan | 0.1ppm | |||
| Barley | Japan | 0.1ppm |