Synonyms
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 NHOWDZOIZKMVAI-UHFFFAOYSA-N
Smiles OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
InChI
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Cl2N2O
Molecular Weight 331.2
AlogP 3.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as mean pathogen compound applied 24 hr prior inoculation to pruning wound measured after 1 year Neofusicoccum luteum 27.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at area beyond node compound applied 24 hr prior inoculation to pruning wound measured after 1 year Neofusicoccum luteum 0.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at closest side shoot compound applied 24 hr prior inoculation to pruning wound measured after 6 months Neofusicoccum luteum 0.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as non-lesion areas compound applied 24 hr prior inoculation to pruning wound measured after 1 year Neofusicoccum luteum 20.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at dieback edges compound applied 24 hr prior inoculation to pruning wound measured after 1 year Neofusicoccum luteum 40.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at dieback sites compound applied 24 hr prior inoculation to pruning wound measured after 1 year Neofusicoccum luteum 77.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at 2.5 g AI /100 L applied 24 hr prior inoculation to pruning wound measured after 3 months Neofusicoccum luteum 20.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as dieback lesion length at 2.5 g AI /100 L applied 24 hr prior inoculation to pruning wound measured after 3 months Neofusicoccum luteum 52.8 mm
Fungicidal activity against Diplodia mutila Q assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.48 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.48 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.48 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 7.44 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 7.44 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 7.44 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 22.5 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 22.5 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 22.5 mgAi/L
Fungicidal activity against Diplodia mutila Q assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.076 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.076 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.076 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.399 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.399 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.399 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.58 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.58 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.58 mgAi/L
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 0.125 ppm foliar application 24 hr after inoculation by curative manner Podosphaera fuliginea 80.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 0.5 ppm foliar application 24 hr after inoculation by curative manner Podosphaera fuliginea 99.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 2 ppm foliar application 24 hr after inoculation by curative manner Podosphaera fuliginea 99.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 7.8 ppm foliar application 24 hr after inoculation by curative manner Podosphaera fuliginea 100.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 0.125 ppm foliar application 24 hr before inoculation by preventive manner Podosphaera fuliginea 0.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 0.5 ppm foliar application 24 hr before inoculation by preventive manner Podosphaera fuliginea 80.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 2 ppm foliar application 24 hr before inoculation by preventive manner Podosphaera fuliginea 95.0 %
Fungicidal activity against Podosphaera fuliginea assessed as cucumber powdery mildew control at 7.8 ppm foliar application 24 hr before inoculation by preventive manner Podosphaera fuliginea 100.0 %
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as width inhibition at 2 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test Podosphaera fuliginea None
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as width inhibition at 7.8 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test Podosphaera fuliginea None
Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days Oculimacula yallundae 1.02 ppm Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days Oculimacula yallundae 25.0 ppm
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as length inhibition at 2 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test Podosphaera fuliginea None
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as length inhibition at 7.8 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test Podosphaera fuliginea None
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 0.58 ppm
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 0.125 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 0.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 0.5 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 50.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 2 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 84.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 7.8 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 94.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 31.3 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 98.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 125 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation Blumeria graminis f. sp. tritici 98.0 %

Cross References

Resources Reference
ChEMBL CHEMBL28971
PubChem 43226
SureChEMBL SCHEMBL42209