FLUPYRSULFURON


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	HCNBYBFTNHEQQJ-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(ccc2C(=O)O)C(F)(F)F)n1
InChI	InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H12F3N5O7S
Molecular Weight	451.33
AlogP	2.27
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	178.08
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Ratio of ED50 for Festuca rubra L. to ED50 for Poa pratensis subsp. Pratensis	None	2.0
Toxicity against Festuca rubra applied applied during spring season using logarithmic sprayer	Festuca rubra	0.04 kg/ha
Toxicity against Festuca rubra applied using logarithmic sprayer	Festuca rubra	0.024 kg/ha
Herbicidal activity against Poa pratensis subsp. pratensis applied during spring season using logarithmic sprayer	Poa pratensis subsp. pratensis	0.019 kg/ha
Herbicidal activity against Poa pratensis subsp. pratensis applied using logarithmic sprayer	Poa pratensis subsp. pratensis	0.017 kg/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2270940
PubChem	132910
SureChEMBL	SCHEMBL115535

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).

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).