ISOXAFLUTOLE

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UNII 0T9R0O0EYT
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 ...

Structure

InChI Key OYIKARCXOQLFHF-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
InChI
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12F3NO4S
Molecular Weight 359.32
AlogP 3.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 85.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on amount of fixed nitrogen level per gram of plant dry weight at 75 g/ha after 42 days in presence of 1.5 mM of nitrate (Rvb = 6 mg) Cicer arietinum 4.6 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on amount of fixed nitrogen level per gram of plant dry weight at 75 g/ha after 42 days (Rvb = 5.5 mg) Cicer arietinum 3.5 mg
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on amount of fixed nitrogen level per gram of plant dry weight at 75 g/ha after 42 days (Rvb = 5.5 mg) Cicer arietinum 3.7 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on total nitrogen level per gram of plant dry weight at 75 g/ha after 42 days (Rvb = 34.5 mg) Cicer arietinum 27.4 mg
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on total nitrogen level per gram of plant dry weight at 75 g/ha after 42 days (Rvb = 31.1 mg) Cicer arietinum 30.1 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on root nitrogen level per gram of root dry weight at 75 g/ha after 42 days (Rvb = 13.4 mg) Cicer arietinum 8.1 mg
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on root nitrogen level per gram of root dry weight at 75 g/ha after 42 days (Rvb = 12.1 mg) Cicer arietinum 11.1 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on average nodule weight at 75 g/ha after 42 days (Rvb = 1.31 mg) Cicer arietinum 0.76 mg
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on average nodule weight at 75 g/ha after 42 days (Rvb = 1.21 mg) Cicer arietinum 1.16 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on nodule dry weight per gram of root dry weight at 75 g/ha after 42 days (Rvb = 258 mg) Cicer arietinum 123.7 mg
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on nodule dry weight per gram of root dry weight at 75 g/ha after 42 days (Rvb = 209.7 mg) Cicer arietinum 174.9 mg
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on root dry weight per pot at 75 g/ha after 42 days (Rvb = 0.26 gram) Cicer arietinum 0.13 g
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on root dry weight per pot at 75 g/ha after 42 days (Rvb = 0.30 gram) Cicer arietinum 0.27 g
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on shoot dry weight per pot at 75 g/ha after 42 days in presence of 1.5 mM of nitrate (Rvb = 0.38 gram) Cicer arietinum 0.51 g
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on shoot dry weight per pot at 75 g/ha after 42 days in presence of 1.5 mM of nitrate (Rvb = 0.50 gram) Cicer arietinum 0.54 g
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on shoot dry weight per pot at 75 g/ha after 42 days (Rvb = 0.53 gram) Cicer arietinum 0.51 g
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on shoot dry weight per pot at 75 g/ha after 42 days (Rvb = 0.50 gram) Cicer arietinum 0.39 g
Toxicity in drug-sensitive Cicer arietinum (chickpea) assessed as effect on plant height at 75 g/ha after 42 days (Rvb = 21.8 cm) Cicer arietinum 15.5 cm
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on plant height at 75 g/ha after 42 days (Rvb = 21.4 cm) Cicer arietinum 20.6 cm
Toxicity in drug-tolerant Cicer arietinum (chickpea) assessed as effect on amount of fixed nitrogen level per gram of plant dry weight at 75 g/ha after 42 days in presence of 1.5 mM of nitrate (Rvb = 5.9 mg) Cicer arietinum 3.1 mg

Cross References

Resources Reference
ChEMBL CHEMBL1887147
FDA SRS 0T9R0O0EYT
SureChEMBL SCHEMBL66989
ZINC ZINC02384341
CONTENTS