UNII I7T5V2W47R
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 SQQWBSBBCSFQGC-JLHYYAGUSA-N
Smiles COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CCC=C(C)C
InChI
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26O4
Molecular Weight 318.41
AlogP 4.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 25.0 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 15.0 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure Coptotermes formosanus 0.0 %
Antifeedant activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 85 +/- 15.1 mg) Coptotermes formosanus 56.1 mg

Cross References

Resources Reference
ChEMBL CHEMBL1236595
FDA SRS I7T5V2W47R
PDB UQ2
PubChem 5280346
SureChEMBL SCHEMBL623496