3-(4-CHLORO-2-FLUORO-5-ISOPROPOXYPHENYL)-5-(PROPAN-2-YLIDENE)OXAZOLIDINE-2,4-DIONE

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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	YBWRFLLMAWRCAA-UHFFFAOYSA-N
Smiles	CC(C)Oc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl
InChI	InChI=1S/C15H15ClFNO4/c1-7(2)13-14(19)18(15(20)22-13)11-6-12(21-8(3)4)9(16)5-10(11)17/h5-6,8H,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H15ClFNO4
Molecular Weight	327.74
AlogP	4.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	55.84
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Pre-emergence herbicidal activity against Rotala indica assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Rotala indica	100.0 %
Pre-emergence herbicidal activity against Elatine triandra assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Elatine triandra	100.0 %
Selectivity index, ratio of ED10 for Oryza sativa to ED90 for Echinochloa oryzicola by pre-emergence exposure method	None	4.0
Selectivity index, ratio of ED10 for Oryza sativa to ED90 for Echinochloa oryzicola by post-emergence exposure method	None	6.0
Post-emergence herbicidal activity against Echinochloa oryzicola assessed as phytotoxic weed control visual ratings measured after 14 days post treatment	Echinochloa oryzicola	25.0 gAi/ha
Pre-emergence herbicidal activity against Echinochloa oryzicola assessed as phytotoxic weed control visual ratings measured after 14 days post treatment	Echinochloa oryzicola	25.0 gAi/ha
Pre-emergence phytotoxicity against Oryza sativa cv. Koshihikari (rice) assessed as phytotoxic crop injury visual ratings measured after 14 days post treatment	Oryza sativa	100.0 gAi/ha
Post-emergence phytotoxicity against Oryza sativa cv. Koshihikari (rice) assessed as phytotoxic crop injury visual ratings measured after 14 days post treatment	Oryza sativa	150.0 gAi/ha
Pre-emergence phytotoxicity against Zea mays (maize) assessed as phytotoxic crop injury visual ratings at 500 g ai/ha measured after 14 days post treatment under upland field conditions	Zea mays	10.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as phytotoxic weed control visual ratings at 500 g ai/ha measured after 14 days post treatment under upland field conditions	Chenopodium album	100.0 %
Pre-emergence herbicidal activity against Amaranthus viridis assessed as phytotoxic weed control visual ratings at 500 g ai/ha measured after 14 days post treatment under upland field conditions	Amaranthus viridis	100.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris assessed as phytotoxic weed control visual ratings at 500 g ai/ha measured after 14 days post treatment under upland field conditions	Digitaria ciliaris	100.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as phytotoxic weed control visual ratings at 500 g ai/ha measured after 14 days post treatment under upland field conditions	Echinochloa crus-galli	90.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Schoenoplectiella juncoides	90.0 %
Pre-emergence phytotoxicity against Oryza sativa cv. Koshihikari (rice) assessed as phytotoxic crop injury visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Oryza sativa	0.0 %
Pre-emergence herbicidal activity against Monochoria vaginalis assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Monochoria vaginalis	100.0 %
Pre-emergence herbicidal activity against Lindernia procumbens assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Lindernia procumbens	100.0 %
Pre-emergence herbicidal activity against Cyperus difformis assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Cyperus difformis	100.0 %
Pre-emergence herbicidal activity against Echinochloa oryzicola assessed as phytotoxic weed control visual ratings at 25 g ai/ha measured after 14 days post treatment under flooded conditions	Echinochloa oryzicola	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269483
PubChem	14678361
SureChEMBL	SCHEMBL9577463

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).