Fluoxastrobin
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Basic Info
| Common Name | Fluoxastrobin(F06065) |
| 2D Structure | |
| FRCD ID | F06065 |
| CAS Number | 193740-76-0 |
| PubChem CID | 11048796 |
| Formula | C21H16ClFN4O5 |
| IUPAC Name | (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine |
| InChI Key | UFEODZBUAFNAEU-NLRVBDNBSA-N |
| InChI | InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ |
| Canonical SMILES | CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 |
| Isomeric SMILES | CO/N=C(\C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)/C4=NOCCO4 |
| Synonyms |
(1E)-(2-((6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl)oxy)phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime
Fluoxastrobin
Disarm
361377-29-9
Fluoxastrobin [ISO]
UNII-XQ43WY091Y
HEC 480 SC
XQ43WY091Y
CHEBI:83253
193740-76-0
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diaryl ether - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Halopyrimidine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 458.83 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 672 |
| Monoisotopic Mass | 458.079 |
| Exact Mass | 458.079 |
| XLogP | 5.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8258 |
| Human Intestinal Absorption | HIA+ | 0.9802 |
| Caco-2 Permeability | Caco2- | 0.5350 |
| P-glycoprotein Substrate | Non-substrate | 0.5095 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6006 |
| Non-inhibitor | 0.9802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5831 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5820 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7528 |
| CYP450 2D6 Substrate | Non-substrate | 0.8023 |
| CYP450 3A4 Substrate | Substrate | 0.6647 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5448 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5395 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8666 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7450 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8237 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7182 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9272 |
| Non-inhibitor | 0.7851 | |
| AMES Toxicity | AMES toxic | 0.5325 |
| Carcinogens | Non-carcinogens | 0.8526 |
| Fish Toxicity | Low FHMT | 0.9552 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9815 |
| Honey Bee Toxicity | Low HBT | 0.8217 |
| Biodegradation | Not ready biodegradable | 0.9965 |
| Acute Oral Toxicity | III | 0.6033 |
| Carcinogenicity (Three-class) | Non-required | 0.5116 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8854 | LogS |
| Caco-2 Permeability | 1.1917 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4629 | LD50, mol/kg |
| Fish Toxicity | 1.2765 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8152 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Medlars | 0130040 | European Union | 0.01* | 19/01/2017 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 19/01/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 19/01/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 19/01/2017 | |
| 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* | 19/01/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 19/01/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 19/01/2017 | |
| 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* | 19/01/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 19/01/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 19/01/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 19/01/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 19/01/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 19/01/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 19/01/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 19/01/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 19/01/2017 | |
| Macadamias | 0120070 | European Union | 0.01* | 19/01/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 19/01/2017 | |
| Others (2) | 0161990 | European Union | 0.01* | 19/01/2017 | |
| Pistachios | 0120100 | European Union | 0.01* | 19/01/2017 |