Fluquinconazole
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Basic Info
| Common Name | Fluquinconazole(F06215) |
| 2D Structure | |
| FRCD ID | F06215 |
| CAS Number | 136426-54-5 |
| PubChem CID | 86417 |
| Formula | C16H8Cl2FN5O |
| IUPAC Name | 3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one |
| InChI Key | IJJVMEJXYNJXOJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H |
| Canonical SMILES | C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl |
| Isomeric SMILES | C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl |
| Synonyms |
3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
Fluquinconazole
136426-54-5
UNII-0AE2N0JNI1
0AE2N0JNI1
CHEBI:83923
3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone
3-(2,4-dichlorophenyl)-6-fluoro-2-(1h-1,2,4-triazol-1-yl)quinazolin-4-(3h)-one
3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)quinazolin-4(3H)-one
Fluquinconazole [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Quinazolines |
| Direct Parent | Quinazolinamines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazolinamine - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 376.172 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 565 |
| Monoisotopic Mass | 375.009 |
| Exact Mass | 375.009 |
| XLogP | 4 |
| 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+ | 0.9814 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5168 |
| P-glycoprotein Substrate | Non-substrate | 0.8024 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5271 |
| Non-inhibitor | 0.5052 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7026 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8097 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8355 |
| CYP450 2D6 Substrate | Non-substrate | 0.7639 |
| CYP450 3A4 Substrate | Substrate | 0.6625 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6718 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8797 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9021 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7954 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9114 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6942 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8475 |
| Non-inhibitor | 0.6644 | |
| AMES Toxicity | Non AMES toxic | 0.5567 |
| Carcinogens | Non-carcinogens | 0.8633 |
| Fish Toxicity | High FHMT | 0.9955 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9726 |
| Honey Bee Toxicity | Low HBT | 0.8696 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7610 |
| Carcinogenicity (Three-class) | Non-required | 0.5141 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1033 | LogS |
| Caco-2 Permeability | 1.4812 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2866 | LD50, mol/kg |
| Fish Toxicity | 1.1986 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7988 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Currants (black, red and white) | 0154030 | European Union | 0.05* | 01/09/2008 | |
| Citrus fruits | 0110000 | 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 | 0.05* | 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 | 0.05* | 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 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.05* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.05* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.05* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 01/09/2008 | |
| Brazil nuts | 0120020 | 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 | |
| Macadamias | 0120070 | European Union | 0.05* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 01/09/2008 | |
| Pistachios | 0120100 | 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 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Simultaneous detection of fluquinconazole and flusilazole in lettuce using gaschromatography with a nitrogen phosphorus detector: decline patterns at twodifferent locations. | Biomed Chromatogr | 2016 Jun | 26480018 |
| Influence of the use of fungicides on the volatile composition of Monastrell red wines obtained from inoculated fermentation. | Food Chem | 2015 Mar 1 | 25306363 |
| Phenolic compounds and antioxidant activity of red wine made from grapes treated with different fungicides. | Food Chem | 2015 Aug 1 | 25766797 |
| Multiresidue analysis of pesticides with hydrolyzable functionality in cookedvegetables by liquid chromatography tandem mass spectrometry. | Biomed Chromatogr | 2009 Jul | 19360753 |
| Multiresidue determination of 11 new fungicides in grapes and wines byliquid-liquid extraction/clean-up and programmable temperature vaporizationinjection with analyte protectants/gas chromatography/ion trap mass spectrometry. | J Chromatogr A | 2009 Aug 7 | 19576591 |
| Removal of famoxadone, fluquinconazole and trifloxystrobin residues in red wines:effects of clarification and filtration processes. | J Environ Sci Health B | 2007 Sep-Oct | 17763033 |
| Removal of pesticides from white wine by the use of fining agents and filtration. | Commun Agric Appl Biol Sci | 2007 | 18399438 |
| Exposure of small mammals, in particular the wood mouse Apodemus sylvaticus, topesticide seed treatments. | Environ Toxicol Chem | 2003 May | 12729225 |