5-(2,6-DIFLUOROBENZYL)OXYMETHYL-5-METHYL-3-(3-METHYLTHIOPHEN-2-YL)-1,2-ISOXAZOLINE


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	OPEJGICLTMWFNQ-UHFFFAOYSA-N
Smiles	Cc1ccsc1C2=NOC(C)(COCc3c(F)cccc3F)C2
InChI	InChI=1S/C17H17F2NO2S/c1-11-6-7-23-16(11)15-8-17(2,22-20-15)10-21-9-12-13(18)4-3-5-14(12)19/h3-7H,8-10H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17F2NO2S
Molecular Weight	337.38
AlogP	4.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	59.06
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Genotoxicity in Cricetulus griseus lung fibroblast assessed as mutation	Cricetulus griseus	None
Genotoxicity inCricetulus griseus lung fibroblast assessed as chromosome aberration	Cricetulus griseus	None
Aquatic toxicity in Oryzias latipes (Japanese medaka)	Oryzias latipes	1.9 ug.mL-1
Aquatic toxicity in Daphnia magna	Daphnia magna	2.7 ug.mL-1
Acute toxicity in Mus musculus (mouse)	Mus musculus	5000.0 mg.kg-1
Herbicidal activity against 4 leaf stage Echinochloa crus-galli (barnyard grass) (barnyardgrass) at 250 g/ha	Echinochloa crus-galli	None
Herbicidal activity against 2 to 3 leaf stage Echinochloa crus-galli (barnyard grass) (barnyardgrass) at 62.5 g/ha	Echinochloa crus-galli	None
Herbicidal activity against Ludwigia prostrata assessed as visual damage 62.5 g/ha measured after 3 weeks	Ludwigia	None
Herbicidal activity against Ludwigia prostrata assessed as visual damage 125 g/ha measured after 3 weeks	Ludwigia	None
Herbicidal activity against Ludwigia prostrata assessed as visual damage 250 g/ha measured after 3 weeks	Ludwigia	None
Herbicidal activity against Ludwigia prostrata assessed as visual damage 500 g/ha measured after 3 weeks	Ludwigia	None
Herbicidal activity against Ludwigia prostrata assessed as visual damage 1000 g/ha measured after 3 weeks	Ludwigia	None
Herbicidal activity against Cyperus difformis assessed as visual damage 62.5 g/ha measured after 3 weeks	Cyperus difformis	None
Herbicidal activity against Cyperus difformis assessed as visual damage 125 g/ha measured after 3 weeks	Cyperus difformis	None
Herbicidal activity against Cyperus difformis assessed as visual damage 250 g/ha measured after 3 weeks	Cyperus difformis	None
Herbicidal activity against Cyperus difformis assessed as visual damage 500 g/ha measured after 3 weeks	Cyperus difformis	None
Herbicidal activity against Cyperus difformis assessed as visual damage 1000 g/ha measured after 3 weeks	Cyperus difformis	None
Herbicidal activity against Murdannia keisak assessed as visual damage 62.5 g/ha measured after 3 weeks	Murdannia keisak	None
Herbicidal activity against Murdannia keisak assessed as visual damage 125 g/ha measured after 3 weeks	Murdannia keisak	None
Herbicidal activity against Murdannia keisak assessed as visual damage 250 g/ha measured after 3 weeks	Murdannia keisak	None
Herbicidal activity against Rotala indica assessed as visual damage 125 g/ha measured after 3 weeks	Rotala indica	None
Herbicidal activity against Rotala indica assessed as visual damage 250 g/ha measured after 3 weeks	Rotala indica	None
Herbicidal activity against Rotala indica assessed as visual damage 500 g/ha measured after 3 weeks	Rotala indica	None
Herbicidal activity against Rotala indica assessed as visual damage 1000 g/ha measured after 3 weeks	Rotala indica	None
Herbicidal activity against Monochoria vaginalis assessed as visual damage 125 g/ha measured after 3 weeks	Monochoria vaginalis	None
Herbicidal activity against Monochoria vaginalis assessed as visual damage 250 g/ha measured after 3 weeks	Monochoria vaginalis	None
Herbicidal activity against Monochoria vaginalis assessed as visual damage 500 g/ha measured after 3 weeks	Monochoria vaginalis	None
Herbicidal activity against Monochoria vaginalis assessed as visual damage 1000 g/ha measured after 3 weeks	Monochoria vaginalis	None
Herbicidal activity against Schoenoplectiella juncoides assessed as visual damage 62.5 g/ha measured after 3 weeks	Schoenoplectiella juncoides	None
Herbicidal activity against Schoenoplectiella juncoides assessed as visual damage 125 g/ha measured after 3 weeks	Schoenoplectiella juncoides	None
Herbicidal activity against Schoenoplectiella juncoides assessed as visual damage 250 g/ha measured after 3 weeks	Schoenoplectiella juncoides	None
Herbicidal activity against Echinochloa oryzicola assessed as visual damage 125 g/ha measured after 3 weeks	Echinochloa oryzicola	None
Herbicidal activity against Echinochloa oryzicola assessed as visual damage 250 g/ha measured after 3 weeks	Echinochloa oryzicola	None
Herbicidal activity against Echinochloa oryzicola assessed as visual damage 500 g/ha measured after 3 weeks	Echinochloa oryzicola	None
Herbicidal activity against Echinochloa oryzicola assessed as visual damage 1000 g/ha measured after 3 weeks	Echinochloa oryzicola	None
Toxicity in transplanted Oryza sativa (rice) assessed as visual damage 62.5 g/ha measured after 5 days after transplanting	Oryza sativa	None
Toxicity in transplanted Oryza sativa (rice) assessed as visual damage 125 g/ha measured after 5 days after transplanting	Oryza sativa	None
Toxicity in transplanted Oryza sativa (rice) assessed as visual damage 250 g/ha measured after 5 days after transplanting	Oryza sativa	None
Toxicity in transplanted Oryza sativa (rice) assessed as visual damage 500 g/ha measured after 5 days after transplanting	Oryza sativa	None
Toxicity in transplanted Oryza sativa (rice) assessed as visual damage 1000 g/ha measured after 5 days after transplanting	Oryza sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2269868
PubChem	11500973
SureChEMBL	SCHEMBL271467

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