SAFLUFENACIL

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Search structure


UNII	189U20M808
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	GNHDVXLWBQYPJE-UHFFFAOYSA-N
Smiles	CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl
InChI	InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17ClF4N4O5S
Molecular Weight	500.85
AlogP	2.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	115.47
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity	Reference
Toxicity against Solanum tuberosum Superior (potato) assessed as dose required to cause 5% yield loss applied within 3 days after seeding measured at maturity of the crop	Solanum tuberosum	19.7 gAi/ha
Toxicity against Capsicum annuum Socrates (pepper) assessed as dose required to cause 5% yield loss applied within 3 days prior to transplantation measured at maturity of the crop	Capsicum annuum	7.0 gAi/ha
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as dose required to cause 5% yield loss applied within 3 days prior to transplantation measured at maturity of the crop	Solanum lycopersicum	8.8 gAi/ha
Toxicity against Solanum tuberosum Superior (potato) assessed as decrease in marketable yield at 100 g ai/ha preemergence application measured at maturity of the crop	Solanum tuberosum	18.0 %
Toxicity against Capsicum annuum Socrates (pepper) assessed as decrease in marketable yield at 100 g ai/ha pretransplant application measured at maturity of the crop	Capsicum annuum	69.0 %
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as decrease in marketable yield at 100 g ai/ha pretransplant application measured at maturity of the crop	Solanum lycopersicum	57.0 %
Toxicity against Solanum tuberosum Superior (potato) assessed as dose required to cause 5% growth reduction applied within 3 days after seeding measured at 28 days after crop emergence	Solanum tuberosum	15.5 gAi/ha
Toxicity against Capsicum annuum Socrates (pepper) assessed as dose required to cause 5% growth reduction applied within 3 days prior to transplantation measured at 28 days after crop transplanting	Capsicum annuum	5.6 gAi/ha
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as dose required to cause 5% growth reduction applied within 3 days prior to transplantation measured at 28 days after crop transplanting	Solanum lycopersicum	6.7 gAi/ha
Toxicity against Solanum tuberosum Superior (potato) assessed as reduction in plant dry weight at 100 g ai/ha preemergence application measured at 28 days after crop emergence	Solanum tuberosum	30.0 %
Toxicity against Capsicum annuum Socrates (pepper) assessed as reduction in plant dry weight at 100 g ai/ha pretransplant application measured at 28 days after crop transplanting	Capsicum annuum	82.0 %
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as reduction in plant dry weight at 100 g ai/ha pretransplant application measured at 28 days after crop transplanting	Solanum lycopersicum	73.0 %
Toxicity against Solanum tuberosum Superior (potato) assessed as dose required to cause 5% visible injury applied within 3 days after seeding measured at 28 days after crop emergence	Solanum tuberosum	105.0 gAi/ha
Toxicity against Capsicum annuum Socrates (pepper) assessed as dose required to cause 5% visible injury applied within 3 days prior to transplantation measured at 28 days after crop transplanting	Capsicum annuum	15.4 gAi/ha
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as dose required to cause 5% visible injury applied within 3 days prior to transplantation measured at 28 days after crop transplanting	Solanum lycopersicum	17.5 gAi/ha
Toxicity against Solanum tuberosum Superior (potato) assessed as decrease in crop injury at 100 g ai/ha preemergence application measured at 28 days after crop emergence	Solanum tuberosum	5.0 %
Toxicity against Capsicum annuum Socrates (pepper) assessed as decrease in crop injury at 100 g ai/ha pretransplant application measured at 28 days after crop transplanting	Capsicum annuum	32.0 %
Toxicity against Solanum lycopersicum (tomato) H9909 assessed as decrease in crop injury at 100 g ai/ha pretransplant application measured at 28 days after crop transplanting	Solanum lycopersicum	29.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251845
FDA SRS	189U20M808
PubChem	11571392
SureChEMBL	SCHEMBL712168

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).