Dimoxystrobin
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Basic Info
| Common Name | Dimoxystrobin(F06267) |
| 2D Structure | |
| FRCD ID | F06267 |
| CAS Number | 149961-52-4 |
| PubChem CID | 10936292 |
| Formula | C19H22N2O3 |
| IUPAC Name | (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide |
| InChI Key | WXUZAHCNPWONDH-DYTRJAOYSA-N |
| InChI | InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ |
| Canonical SMILES | CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC |
| Isomeric SMILES | CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=N\OC)/C(=O)NC |
| Synonyms |
Dimoxystrobin [MI]
(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
Dimoxystrobin
UNII-27J9BR16KU
149961-52-4
27J9BR16KU
CHEBI:83218
SSF-129
dimoxystrobine
BAS-505
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetamides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylacetamide - Phenoxy compound - Phenol ether - Xylene - P-xylene - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 326.396 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 438 |
| Monoisotopic Mass | 326.163 |
| Exact Mass | 326.163 |
| XLogP | 3.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9316 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.5789 |
| P-glycoprotein Substrate | Non-substrate | 0.6409 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5526 |
| Inhibitor | 0.5317 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7513 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8997 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7739 |
| CYP450 2D6 Substrate | Non-substrate | 0.7579 |
| CYP450 3A4 Substrate | Substrate | 0.5821 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6400 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6352 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8522 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7812 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7131 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7179 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9764 |
| Non-inhibitor | 0.8074 | |
| AMES Toxicity | AMES toxic | 0.5055 |
| Carcinogens | Non-carcinogens | 0.5816 |
| Fish Toxicity | High FHMT | 0.6286 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9832 |
| Honey Bee Toxicity | Low HBT | 0.5645 |
| Biodegradation | Not ready biodegradable | 0.9937 |
| Acute Oral Toxicity | III | 0.7362 |
| Carcinogenicity (Three-class) | Non-required | 0.5267 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3559 | LogS |
| Caco-2 Permeability | 1.5912 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4195 | LD50, mol/kg |
| Fish Toxicity | 0.7308 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6103 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 21/01/2016 | |
| Cranberries (Cloudberries, Crowberries, Crowberries, Crowberries, Crowberries, Muntries, Partridge berries, Small cranberries/European cranberries,) | 0154020 | European Union | 0.01* | 21/01/2016 | |
| Elderberries (Bayberries, Buffalo berries, Che berries, Dwarf elderberries, Guelder rose berries, Hawberries, Midland hawberries, Phalsa fruits, Riberries, Rowan berries, Saskatoons/saskatoons berr... | 0154080 | European Union | 0.01* | 21/01/2016 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 21/01/2016 | |
| Escaroles/broad-leaved endives (Curly endives/ frisée endives, Dandelions, Puntarelle, Radicchio/red-leaved chicories, Sugar loaf chicories, Wild chicories/common chicories,) | 0251030 | European Union | 0.01* | 21/01/2016 | |
| 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* | 21/01/2016 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.02* | 21/01/2016 | |
| Globe artichokes (Banana flowers,) | 0270050 | European Union | 0.01* | 21/01/2016 | |
| Others (2) (Birches (trunk sap), Manna ashes (trunk sap), Maples (trunk sap), Palms (trunk sap), Palms (trunk sap), Other sugar plants,) | 0900990 | European Union | 0.01* | 21/01/2016 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.01* | 21/01/2016 | |
| Hibiscus/roselle | 0631020 | European Union | 0.05* | 21/01/2016 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 21/01/2016 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 21/01/2016 | |
| Bud spices | 0850000 | European Union | 0.05* | 21/01/2016 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.03* | 21/01/2016 | |
| Horse (Species listed with code numbers 1015000-xxx,) | 1020040 | European Union | 0.01* | 21/01/2016 | |
| Others (2) (Bactrian camel, Dromedary, Elk/moose, Reindeer, Other milk producer animals,) | 1020990 | European Union | 0.01* | 21/01/2016 | |
| Chamomile | 0631010 | European Union | 0.05* | 21/01/2016 | |
| Asparagus (Hop sprouts,) | 0270010 | European Union | 0.01* | 21/01/2016 | |
| Cardoons (Borage stems,) | 0270020 | European Union | 0.01* | 21/01/2016 |