Spiromesifen
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Basic Info
| Common Name | Spiromesifen(F05772) |
| 2D Structure | |
| FRCD ID | F05772 |
| CAS Number | 283594-90-1 |
| PubChem CID | 9907412 |
| Formula | C23H30O4 |
| IUPAC Name | [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate |
| InChI Key | GOLXNESZZPUPJE-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 |
| Canonical SMILES | CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C |
| Isomeric SMILES | CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C |
| Synonyms |
3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate
spiromesifen
283594-90-1
UNII-N726NTQ5ZC
N726NTQ5ZC
CHEBI:38640
Oberon
2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate
Spiromesifen [ISO]
HSDB 7882
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Fatty acid ester - Monocyclic benzene moiety - 2-furanone - Dicarboxylic acid or derivatives - Benzenoid - Dihydrofuran - Enol ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.489 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 621 |
| Monoisotopic Mass | 370.214 |
| Exact Mass | 370.214 |
| XLogP | 5.1 |
| 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+ | 0.8707 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.5366 |
| P-glycoprotein Substrate | Substrate | 0.6461 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8909 |
| Inhibitor | 0.8956 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8981 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8341 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8188 |
| CYP450 2D6 Substrate | Non-substrate | 0.8722 |
| CYP450 3A4 Substrate | Substrate | 0.6492 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6772 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5591 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5088 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5487 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5604 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9541 |
| Non-inhibitor | 0.8780 | |
| AMES Toxicity | Non AMES toxic | 0.7734 |
| Carcinogens | Non-carcinogens | 0.8806 |
| Fish Toxicity | High FHMT | 0.9889 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.8152 |
| Biodegradation | Not ready biodegradable | 0.6761 |
| Acute Oral Toxicity | III | 0.4724 |
| Carcinogenicity (Three-class) | Non-required | 0.5197 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5970 | LogS |
| Caco-2 Permeability | 0.9754 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4386 | LD50, mol/kg |
| Fish Toxicity | -0.6552 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1806 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Strawberry | Japan | 2ppm | |||
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 05/06/2013 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.02* | 05/06/2013 | |
| Loquats/Japanese medlars | 0130050 | European Union | 0.02* | 05/06/2013 | |
| Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,) | 0140020 | European Union | 0.02* | 05/06/2013 | |
| 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 | 0.02* | 05/06/2013 | |
| Papayas (Akee apples, Feijoas/pineapple guavas, Langsats/lanzones/longkongs, Mangosteens, Naranjillas/lulos, Paw paws, Tamarillos,) | 0163040 | European Union | 1 | 05/06/2013 | |
| 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 | 0.02* | 05/06/2013 | |
| (e) other fruiting vegetables | 0239000 | European Union | 0.02* | 05/06/2013 | |
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.02* | 05/06/2013 | |
| Kales (Borecoles/collards greens/curly kales, Cow cabbages/stem kales, Cow cabbages/Jersey kales, Kohlrabies leaves (6), Rape kales/Siberian kales, Portuguese kales/tronchuda kales/Portuguese cabba... | 0243020 | European Union | 0.02* | 05/06/2013 | |
| 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* | 05/06/2013 | |
| Borage seeds (Corn gromwell seeds, Evening primrose seeds, Honesty seeds, Honesty seeds, Perilla seeds, Purple viper's bugloss seeds,) | 0401120 | European Union | 0.02* | 05/06/2013 | |
| Common millet/proso millet (Black fonio, Canary grass, Finger millet/African millet/koracan, Foxtail millet, Job's tears, Little millet, Pearl millet, Teff/tef, White fonio,) | 0500040 | European Union | 0.02* | 05/06/2013 | |
| 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 | 0.02* | 05/06/2013 | |
| Cocoa beans (Kola nuts/Cola nuts, Cupuaçu,) | 0640000 | European Union | 0.02* | 05/06/2013 | |
| Fennel (Bitter fennel, Sweet fennel,) | 0810070 | European Union | 0.02* | 05/06/2013 | |
| Liver | 1014030 | European Union | 0.01* | 05/06/2013 | |
| (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 | 0.01* | 05/06/2013 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 05/06/2013 |