Fluazifop-P

Basic Info

Common NameFluazifop-P(F06204)
2D Structure
FRCD IDF06204
CAS Number83066-88-0
PubChem CID91733
FormulaC15H12F3NO4
IUPAC Name

(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid

InChI Key

YUVKUEAFAVKILW-SECBINFHSA-N

InChI

InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1

Canonical SMILES

CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F

Isomeric SMILES

C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F

Synonyms
        
            (r)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acid
        
            Fluazifop-P
        
            83066-88-0
        
            UNII-P3S3257FZF
        
            Fluazifop-P [ANSI:BSI:ISO]
        
            P3S3257FZF
        
            CHEBI:83599
        
            (R)-2-(4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid
        
            (R)-2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid
        
            (R)-2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
Subclass2-phenoxypropionic acids
Intermediate Tree NodesNot available
Direct ParentAryloxyphenoxypropionic acids
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsAryloxyphenoxypropionic acid - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.

Properties

Property NameProperty Value
Molecular Weight327.259
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Complexity397
Monoisotopic Mass327.072
Exact Mass327.072
XLogP2.9
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9851
Human Intestinal AbsorptionHIA+0.9893
Caco-2 PermeabilityCaco2+0.5272
P-glycoprotein SubstrateNon-substrate0.7244
P-glycoprotein InhibitorNon-inhibitor0.9518
Non-inhibitor0.9424
Renal Organic Cation TransporterNon-inhibitor0.9069
Distribution
Subcellular localizationMitochondria0.7985
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7606
CYP450 2D6 SubstrateNon-substrate0.7581
CYP450 3A4 SubstrateSubstrate0.5310
CYP450 1A2 InhibitorNon-inhibitor0.6400
CYP450 2C9 InhibitorNon-inhibitor0.8350
CYP450 2D6 InhibitorNon-inhibitor0.9407
CYP450 2C19 InhibitorNon-inhibitor0.8623
CYP450 3A4 InhibitorNon-inhibitor0.9042
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8234
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9985
Non-inhibitor0.8818
AMES ToxicityNon AMES toxic0.8112
CarcinogensNon-carcinogens0.9091
Fish ToxicityLow FHMT0.5157
Tetrahymena Pyriformis ToxicityHigh TPT0.9399
Honey Bee ToxicityLow HBT0.5117
BiodegradationNot ready biodegradable0.9437
Acute Oral ToxicityIII0.5950
Carcinogenicity (Three-class)Non-required0.4769
Model Value Unit
Absorption
Aqueous solubility-3.6267LogS
Caco-2 Permeability0.7028LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6276LD50, mol/kg
Fish Toxicity0.7560pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4731pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Jambuls/jambolans (Acerolas/Barbados cherries, Arbutus berries, Camu camus, Carandas, Coco plums, Grumichamas/Brazil cherries, Hog plums/yellow mombins, Java apples, Otaheite gooseberries, Sea grap...0161070European Union0.01*05/06/2018
Others (2)0161990European Union0.01*05/06/2018
(b) inedible peel, small0162000European Union0.01*05/06/2018
Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,)0163020European Union0.01*05/06/2018
Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,)0163060European Union0.01*05/06/2018
Cauliflowers (Romanesco cauliflowers/Romanesco broccoli,)0241020European Union0.01*05/06/2018
Head cabbages (Pointed head cabbages, Red cabbages, Savoy cabbages, White cabbage,)0242020European Union0.01*05/06/2018
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...0243020European Union0.01*05/06/2018
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...0256080European Union0.0205/06/2018
Beans (with pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, ...0260010European Union1.505/06/2018
Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko...0280010European Union0.01*05/06/2018
Blackberries0153010European Union0.01*05/06/2018
Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,)0153020European Union0.01*05/06/2018
Liquorice0840010European Union405/06/2018
Citrus fruits0110000European Union0.01*05/06/2018
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*05/06/2018
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*05/06/2018
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*05/06/2018
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*05/06/2018
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*05/06/2018

References

TitleJournalDatePubmed ID
Embryonic toxicity of insecticide Sumithion 50 EC and herbicide Fusilade S in pheasants after individual or combined administration.Acta Vet Hung199910213937