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 QXJKBPAVAHBARF-UHFFFAOYSA-N
Smiles CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3
InChI
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl2NO2
Molecular Weight 284.14
AlogP 3.25
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Pestalotiopsis microspora infected in Chinese hickory orchards assessed as conidium germination inhibition at 25 degC after 24 hr Pestalotiopsis microspora 12.02 ug.mL-1
Fungicidal activity against Pestalotiopsis microspora infected Chinese hickory orchards assessed as mycelial growth inhibition at 25 degC after 5 days Pestalotiopsis microspora 1.68 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 31.25 ug/mL Botryotinia fuckeliana 61.27 %
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 125 ug/mL Botryotinia fuckeliana 73.59 %
Fungicidal activity against Botryotinia fuckeliana grown on compound pre-treated cucumber leaves assessed as control efficiency against gray mold disease on leaves at 500 ug/mL Botryotinia fuckeliana 91.78 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition spore germination Botryotinia fuckeliana 3.18 ug ml-1 Fungicidal activity against Botryotinia fuckeliana assessed as inhibition spore germination Botryotinia fuckeliana 0.98 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth Botryotinia fuckeliana 2.96 ug ml-1 Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth Botryotinia fuckeliana 0.99 ug.mL-1
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 32.24 mg/L Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 651.0 ug.mL-1
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 100 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 0.6 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 1 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 17.6 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 10 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 1.2 mm
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 0.1 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 37.2 mm
Fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC Botryotinia fuckeliana 5.75 ug ml-1 Fungicidal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition in potato dextrose agar at 24 +/- 0.5 degC Botryotinia fuckeliana 2.45 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 3 days Botryotinia fuckeliana 81.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 3 days Botryotinia fuckeliana 81.0 %
Antifungal activity against Alternaria alternata assessed as inhibition of mycelial growth at 20 ppm at 21 +/- 1 degC measured after 5 days Alternaria alternata 81.0 %
Antifungal activity against Alternaria alternata assessed as inhibition of mycelial growth at 200 ppm at 21 +/- 1 degC measured after 5 days Alternaria alternata 81.0 %
Toxicity against Bionectria ochroleuca assessed as inhibition of mycelial growth at 0.12 to 0.75 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 66.0 %
Toxicity against Bionectria ochroleuca assessed as inhibition of conidial germination at 0.12 to 0.75 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 59.0 %
Fungistatic activity against Blumeria graminis infested wheat seedling assessed as inhibition of fungal infection at 500 ug/ml applied as spray after 7 to 14 days under green house conditions relative to control Blumeria graminis None
Fungistatic activity against Blumeria graminis infested wheat seedling assessed as inhibition of fungal infection at 1000 ug/ml applied as spray after 7 to 14 days under green house conditions relative to control Blumeria graminis None
Fungistatic activity against Phytophthora cactorum assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Phytophthora cactorum None
Fungistatic activity against Phytophthora cactorum assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Phytophthora cactorum None
Fungistatic activity against Fusarium culmorum assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Fusarium culmorum None
Antifungal activity against Botryotinia fuckeliana in Kidney bean assessed as Kidney bean gray mold diseased pods in field trials at 500 ug/ml 3 applications at 9 days intervals (Rvb = 21%) Botryotinia fuckeliana 4.6 %
Antifungal activity against Botryotinia fuckeliana in Eggplant seedlings assessed as Eggplant gray mold diseased flowers and fruits in field trials at 500 ug/ml 3 applications at 7 days intervals (Rvb = 52.7%) Botryotinia fuckeliana 12.3 %
Fungistatic activity against Fusarium culmorum assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Fusarium culmorum None
Fungistatic activity against Rhizoctonia solani assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Rhizoctonia solani None
Fungistatic activity against Rhizoctonia solani assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Rhizoctonia solani None
Fungistatic activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Botryotinia fuckeliana 81.0 %
Fungistatic activity against Alternaria alternata assessed as mycelial growth inhibition at 20 ug/ml after 4 to 8 days relative to control Alternaria alternata 81.0 %
Fungistatic activity against Botryotinia fuckeliana assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Botryotinia fuckeliana 81.0 %
Fungistatic activity against Alternaria alternata assessed as mycelial growth inhibition at 200 ug/ml after 4 to 8 days relative to control Alternaria alternata 81.0 %
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 7.0 %
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 70.0 %
Fungicidal activity against Neofusicoccum luteum infected Pinot noir grapevine assessed as pathogen incidence at 55 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 55 g AI /100 L applied 24 hr prior inoculation to pruning wound measured after 3 months Neofusicoccum luteum 47.8 mm
Fungicidal activity against Diplodia mutila Q assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.0 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.0 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as conidial germination inhibition after 48 hr Diplodia mutila 0.0 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 0.02 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 0.02 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum luteum 0.02 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 0.01 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 0.01 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as conidial germination inhibition after 48 hr Neofusicoccum australe 0.01 mgAi/L
Fungicidal activity against Diplodia mutila Q assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.227 mgAi/L
Fungicidal activity against Diplodia mutila Iso-2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.227 mgAi/L
Fungicidal activity against Diplodia mutila F (12)2 assessed as mycelial growth inhibition after 48 hr Diplodia mutila 0.227 mgAi/L
Fungicidal activity against Neofusicoccum luteum M (13)8 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.183 mgAi/L
Fungicidal activity against Neofusicoccum luteum N(12)2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.183 mgAi/L
Fungicidal activity against Neofusicoccum luteum G(s)-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum luteum 0.183 mgAi/L
Fungicidal activity against Neofusicoccum australe J-3 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.23 mgAi/L
Fungicidal activity against Neofusicoccum australe Mel-2 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.23 mgAi/L
Fungicidal activity against Neofusicoccum australe Kat-1 assessed as mycelial growth inhibition after 48 hr Neofusicoccum australe 0.23 mgAi/L
Fungicidal activity against Botryotinia fuckeliana in 2 hr compound pretreated cucumber seedling assessed as inhibition of spot diameter squared as control efficiency at 200 ug/ml measured after 72 hr Botryotinia fuckeliana 80.39 %
Fungicidal activity against Botryotinia fuckeliana assessed as germ-tube elongation inhibition at 50 ug/ml measured after 24 hr Botryotinia fuckeliana 100.0 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of spore germination measured after 24 hr Botryotinia fuckeliana 3.18 ug ml-1 Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of spore germination measured after 24 hr Botryotinia fuckeliana 0.98 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth measured after 72 hr Botryotinia fuckeliana 0.63 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL513678
PubChem 36242
SureChEMBL SCHEMBL23093