PYOLUTEORIN

/static/temp/default.svg Search structure
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 JPGWTZORMBTNMF-UHFFFAOYSA-N
Smiles Oc1cccc(O)c1C(=O)c2cc(Cl)c(Cl)[nH]2
InChI
InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7Cl2NO3
Molecular Weight 272.08
AlogP 3.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 73.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Half life in phosphate buffer at pH 7.8 at room temperature under sunlight None 10.08 hr
Half life in phosphate buffer at pH 7.4 at room temperature under sunlight None 13.92 hr
Half life in phosphate buffer at pH 7 at room temperature under sunlight None 16.56 hr
Half life in phosphate buffer at pH 6.6 at room temperature under sunlight None 22.08 hr
Half life in phosphate buffer at pH 6.2 at room temperature under sunlight None 30.96 hr
Half life in phosphate buffer at pH 5.8 at room temperature under sunlight None 42.48 hr
Half life under sunlight at room temperature None 84.0 hr
Half life under dark condition at room temperature None 597.6 hr
Half life under incandescent lamp light at room temperature None 564.0 hr
Half life under high-pressure mercury lamp light at room temperature None 74.4 hr
Half life under fluorescent lamp light at room temperature None 556.8 hr
Half life in phosphate buffer at pH 7.8 under dark condition None 573.6 hr
Half life in phosphate buffer at pH 7.4 under dark condition None 787.2 hr
Half life in phosphate buffer at pH 7 under dark condition None 1298.4 hr
Half life in phosphate buffer at pH 6.2 under dark condition None 1008.0 hr
Half life in phosphate buffer at pH 6.6 under dark condition None 1204.8 hr
Half life in phosphate buffer at pH 5.8 under dark condition None 835.2 hr
Half life in water solution at at 626.5 mg/l initial concentration under dark condition None 1240.8 hr
Half life in water solution at at 502.5 mg/l initial concentration under dark condition None 1065.6 hr
Half life in water solution at at 375 mg/l initial concentration under dark condition None 904.8 hr
Half life in water solution at at 248.5 mg/l initial concentration under dark condition None 746.4 hr
Half life in water solution at 28 degC under dark condition None 720.0 hr
Half life in water solution at at 121.5 mg/l initial concentration under dark condition None 636.0 hr
Half life in water solution at 37 degC under dark condition None 636.0 hr
Half life in water solution at 54 degC under dark condition None 528.0 hr
Half life in water solution at 70 degC under dark condition None 451.2 hr

Cross References

Resources Reference
ChEMBL CHEMBL2286204
PubChem 33137
SureChEMBL SCHEMBL11871902
CONTENTS