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 RHVKFRSKDMHGAI-JZJYNLBNSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1onc(c1)c2ccc(Cl)cc2Cl)\C(C)C)\C#N
InChI
InChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23Cl2N3O4
Molecular Weight 452.33
AlogP 4.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 97.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 75 g/ha using postemergence treatment protocol Amaranthus retroflexus 10.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 150 g/ha using postemergence treatment protocol Amaranthus retroflexus 19.6 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 375 g/ha using postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 750 g/ha using postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 75 g/ha using postemergence treatment protocol Brassica napus 11.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 150 g/ha using postemergence treatment protocol Brassica napus 21.8 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 375 g/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 750 g/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Brassica napus 21.3 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of weed growth at 1.5 kg/ha using pre-emergence treatment protocol Digitaria sanguinalis 18.1 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Echinochloa crus-galli 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 1.5 kg/ha using preemergence treatment protocol Amaranthus retroflexus 50.2 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Echinochloa crus-galli 56.7 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of weed growth at 1.5 kg/ha using post-emergence treatment protocol Digitaria sanguinalis 63.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of weed growth at 1.5 kg/ha using postemergence treatment protocol Amaranthus retroflexus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227881
PubChem 45277800