PRIMISULFURON


UNII	7UFU80LX99
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	GPGLBXMQFQQXDV-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2
InChI	InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H10F4N4O7S
Molecular Weight	454.31
AlogP	3.16
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	165.18
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Elymus repens (couch grass) relative to control	Elymus repens	80.0 %
Post-emergence herbicidal activity against Elymus repens (couch grass) at 42 g/ha relative to control	Elymus repens	94.0 %
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as maize yield at 25 g a.i./ha in presence of Agral 90 (Rvb = 9.64 tons/ha)	Muhlenbergia	10.1 tons/ha
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as dry weight at 25 g a.i./ha measured after 56 days in presence of Agral 90 (Rvb = 102 g)	Muhlenbergia	78.0 g
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as number of plants at 25 g a.i./ha measured after 56 days in presence of Agral 90 (Rvb = 41 /m2)	Muhlenbergia	39.0 /m2
Post-emergence herbicidal activity against Muhlenbergia frondosa at 25 g a.i./ha measured after 56 days in presence of Agral 90 relative to untreated-control	Muhlenbergia	12.0 %
Post-emergence herbicidal activity against Muhlenbergia frondosa at 25 g a.i./ha measured after 28 days in presence of Agral 90 relative to untreated-control	Muhlenbergia	32.0 %
Phytotoxicity against Zea mays (maize) crop assessed as crop injury at 25 g a.i./ha measured after 7 days in presence of Agral 90 relative to control	Zea mays	1.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251449
FDA SRS	7UFU80LX99
PubChem	91774
SureChEMBL	SCHEMBL54482

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).