Triflumuron
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Basic Info
| Common Name | Triflumuron(F05942) |
| 2D Structure | |
| FRCD ID | F05942 |
| CAS Number | 64628-44-0 |
| PubChem CID | 47445 |
| Formula | C15H10ClF3N2O3 |
| IUPAC Name | 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide |
| InChI Key | XAIPTRIXGHTTNT-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl |
| Synonyms |
Triflumuron [ISO]
Triflumuron
64628-44-0
Alsystin
Trifluron
Mascot
Alsystine
Caswell No. 217C
Bay-sir 8514
UNII-3FT64DYG8K
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | N-acyl-phenylureas |
| Direct Parent | N-benzoyl-N'-phenylureas |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-benzoyl-n'-phenylurea - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Trihalomethane - Urea - Carbonic acid derivative - Carboxylic acid derivative - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 358.701 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 454 |
| Monoisotopic Mass | 358.033 |
| Exact Mass | 358.033 |
| XLogP | 5.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9765 |
| Human Intestinal Absorption | HIA+ | 0.9836 |
| Caco-2 Permeability | Caco2+ | 0.5105 |
| P-glycoprotein Substrate | Non-substrate | 0.7380 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7419 |
| Non-inhibitor | 0.9490 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8994 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8691 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6794 |
| CYP450 2D6 Substrate | Non-substrate | 0.8106 |
| CYP450 3A4 Substrate | Non-substrate | 0.6137 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5301 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5268 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8146 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7326 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9079 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6599 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9647 |
| Non-inhibitor | 0.8333 | |
| AMES Toxicity | Non AMES toxic | 0.8681 |
| Carcinogens | Non-carcinogens | 0.6679 |
| Fish Toxicity | High FHMT | 0.9849 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | Low HBT | 0.8372 |
| Biodegradation | Not ready biodegradable | 0.9891 |
| Acute Oral Toxicity | III | 0.8046 |
| Carcinogenicity (Three-class) | Non-required | 0.5470 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.6707 | LogS |
| Caco-2 Permeability | 1.2280 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0058 | LD50, mol/kg |
| Fish Toxicity | 0.5381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2621 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| 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* | 01/09/2008 | |
| Mate/maté (Ginkgo, Noni, Moringa/drumstick tree leaves,) | 0632030 | European Union | 0.05* | 01/09/2008 | |
| Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.05* | 01/09/2008 | |
| (g) other farmed terrestrial animals (Alpaca, Bactrian camel, Capybara, Cottontail/American rabbit, Dromedary, Eland, Elk/moose, Emu, Fallow deer, Guinea pig, Hare (farmed), Llama, Nandu/greater rh... | 1017000 | European Union | 0.01* | 01/09/2008 | |
| 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 | 0.05* | 01/09/2008 | |
| Rooibos (Honeybush, Honeybush, Honeybush, Honeybush,) | 0632020 | European Union | 0.05* | 01/09/2008 | |
| Valerian (Blue flag, Calamus, Couch grass, Cowslip/primrose, Echinacea, Echinacea, Echinacea, Elecampane, Fragrant sumac, Golden root, Herb bennet, Marshmallow, Mexican valerian, Pimpernel, Rhatany... | 0633010 | European Union | 0.05* | 01/09/2008 | |
| (d) any other parts of the plant (Blond psyllium (seeds, husks), Chamomile (seeds), Cherries (sweet) (stems), China/Jesuit's bark (bark), China/Jesuit's bark (bark), Cocoa (husks), Condurango (bark... | 0639000 | European Union | 0.05* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 1 | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 1 | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05* | 01/09/2008 | |
| Others (2) | 0252990 | European Union | 0.05* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.05* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 01/09/2008 | |
| Walnuts | 0120110 | European Union | 0.05* | 01/09/2008 | |
| Others (2) | 0120990 | European Union | 0.05* | 01/09/2008 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.5 | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Simultaneous determination of neonicotinoid insecticides and insect growthregulators residues in honey using LC-MS/MS with anion exchanger-disposablepipette extraction. | J Chromatogr A | 2018 Jul 6 | 29735281 |
| Ultrasound-assisted, hybrid ionic liquid, dispersive liquid-liquidmicroextraction for the determination of insecticides in fruit juices based onpartition coefficients. | J Sep Sci | 2017 Sep | 28675591 |
| Triflumuron Effects on the Physiology and Reproduction of Rhodnius prolixus AdultFemales. | Biomed Res Int | 2016 | 27822479 |
| Study on the simultaneous determination of seven benzoylurea pesticides in Oolongtea and their leaching characteristics during infusing process by HPLC-MS/MS. | Food Chem | 2014 Jan 15 | 24054259 |
| Efficacy of insect growth regulators as grain protectants against twostored-product pests in wheat and maize. | J Food Prot | 2012 May | 22564945 |
| [Determination of benzoylurea and bishydrazide pesticide residues in vegetablesby ultra performance liquid chromatography-tandem mass spectrometry with matrixsolid phase dispersion]. | Se Pu | 2010 Apr | 20712114 |
| Design, synthesis, and insecticidal activities of newN-benzoyl-N'-phenyl-N'-sulfenylureas. | J Agric Food Chem | 2009 May 13 | 19326865 |
| Effect of compost and casing treatments of insecticides against the sciaridBradysia ocellaris (Diptera: Sciaridae) and on the total yield of cultivatedmushrooms, Agaricus bisporus. | Pest Manag Sci | 2009 Apr | 19172599 |