3-(3,4-DICHLOROPHENYL)-1-(4-METHOXYPHENYL)PROP-2-EN-1-ONE

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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 GRMNFCSRCVFCQA-YCRREMRBSA-N
Smiles COc1ccc(cc1)C(=O)\C=C\c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C16H12Cl2O2/c1-20-13-6-4-12(5-7-13)16(19)9-3-11-2-8-14(17)15(18)10-11/h2-10H,1H3/b9-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl2O2
Molecular Weight 307.17
AlogP 5.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against second-instar larvae Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality after 48 hr by leaf dip method Plutella xylostella 287.64 ug.mL-1
Insecticidal activity against second-instar larvae Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 5000 ug/mL after 48 hr by leaf dip method Plutella xylostella 100.0 %
Insecticidal activity against second-instar larvae Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 10000 ug/mL after 48 hr by leaf dip method Plutella xylostella 100.0 %
Antibacterial activity against Xanthomonas oryzae ITCC B-47 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Xanthomonas oryzae 0.0 mm
Antibacterial activity against Erwinia chrysanthemi ITCC B-40 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Erwinia chrysanthemi 0.0 mm
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 52.0 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 664.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 0.48 %
Antibacterial activity against Pseudomonas aeruginosa MTCC 2581 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Pseudomonas aeruginosa 0.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Staphylococcus aureus 0.0 mm
Antibacterial activity against Klebsiella pneumoniae MTCC 7028 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Klebsiella pneumoniae 0.0 mm
Antibacterial activity against Bacillus pumilus MTCC 2466 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus pumilus 0.0 mm
Antibacterial activity against Bacillus thuringiensis MTCC 6941 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus thuringiensis 0.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL1288314
PubChem 5805093
ZINC ZINC05210650
CONTENTS