PYROXASULFONE


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	CASLETQIYIQFTQ-UHFFFAOYSA-N
Smiles	Cn1nc(c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F)C(F)(F)F
InChI	InChI=1S/C12H14F5N3O4S/c1-11(2)4-7(19-24-11)25(21,22)5-6-8(12(15,16)17)18-20(3)9(6)23-10(13)14/h10H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H14F5N3O4S
Molecular Weight	391.31
AlogP	2.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	91.16
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Herbicide activity against Digitaria assessed as weed control at 274 g/ha in presence of 2% organic matter on soil	Digitaria	90.0 %
Herbicide activity against Digitaria sanguinalis assessed as weed control at 31.25 g/ha	Digitaria sanguinalis	90.0 %
Herbicide activity against Abutilon theophrasti (velvetleaf) assessed as weed control at 31.25 g/ha	Abutilon theophrasti	90.0 %
Herbicide activity against Echinochloa crus-galli (barnyard grass) assessed as weed control at 31.25 g/ha	Echinochloa crus-galli	90.0 %
Herbicide activity against Amaranthus palmeri tuberculatus (Moq.) Sauer. assessed as weed control at 152 g/ha	Amaranthus palmeri	90.0 %
Herbicide activity against Amaranthus palmeri S.Watson assessed as weed control at 125 g/ha	Amaranthus palmeri	95.0 %
Herbicide activity against Amaranthus sp. assessed as weed control at 1000 g/ha	Amaranthus	90.0 %
Herbicide activity against Setaria viridis (green foxtail) assessed as weed control measured after pre-emergence treatment in southwestern ontario	Setaria viridis	111.0 g/ha
Herbicide activity against Chenopodium album assessed as weed control measured after pre-emergence treatment in southwestern ontario	Chenopodium album	499.0 g/ha
Herbicide activity against Amaranthus retroflexus assessed as weed control measured after pre-emergence treatment in southwestern ontario	Amaranthus retroflexus	93.0 g/ha
Ratio of I50 for very long-chain fatty acid elongase in Echinochloa crus-galli (barnyard grass) to EC50 for shoot elongation inhibition in Echinochloa crus-galli (barnyard grass)	Echinochloa crus-galli	10.0
Inhibition of Very long-chain fatty acid elongase in Echinochloa crus-galli (barnyard grass)	Echinochloa crus-galli	300.0 nM
Inhibition of shoot elongation in Echinochloa crus-galli (barnyard grass)	Echinochloa crus-galli	30.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2251728

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).