CAPTAN

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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 LDVVMCZRFWMZSG-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
InChI
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl3NO2S
Molecular Weight 300.59
AlogP 4.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 62.68
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Botryotinia fuckeliana assessed as growth inhibition at 10 to 100 uM after 72 hr by microbioassay Botryotinia fuckeliana None
Antifungal activity against Diaporthe ampelina assessed as growth inhibition after 144 hr by NCCLS M27-A broth microdilution method Diaporthe ampelina None
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth at 2 mM in 2 uL solution by direct bio-autography assay Colletotrichum gloeosporioides 18.9 %
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth at 2 mM in 2 uL solution by direct bio-autography assay Colletotrichum fragariae 15.0 %
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth at 2 mM in 2 uL solution by direct bio-autography assay Colletotrichum acutatum 11.5 %
Phytotoxicity against Chinese Musa acuminata AAA Group (Cavendish banana) at 5 to 25 ug a.i./ml relative to control Musa acuminata AAA Group None
Phytotoxicity against Chinese Musa acuminata AAA Group (Cavendish banana) at 50 ug a.i./ml relative to control Musa acuminata AAA Group None
Growth inhibition of Fusarium oxysporum f. sp. cubense race 4 isolate CAV 086 at 100 ug/ml after 7 days Fusarium oxysporum f. sp. cubense race 4 None
Antifungal activity against Botryotinia fuckeliana after 72 hr by 96-well microtiter based microdilution method Botryotinia fuckeliana 1600.0 nM
Antifungal activity against Fusarium oxysporum after 72 hr by 96-well microtiter based microdilution method Fusarium oxysporum 5800.0 nM
Antifungal activity against Phomopsis obscurans after 72 hr by 96-well microtiter based microdilution method Phomopsis obscurans 3900.0 nM
Antifungal activity against Plasmopara viticola after 72 hr by 96-well microtiter based microdilution method Plasmopara viticola 20000.0 nM
Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well microtiter based microdilution method Colletotrichum acutatum 2100.0 nM
Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well microtiter based microdilution method Colletotrichum fragariae 2100.0 nM
Antifungal activity against Colletotrichum gloeosporioides after 72 hr by 96-well microtiter based microdilution method Colletotrichum gloeosporioides 1600.0 nM
Antifungal activity against Fusarium oxysporum after 48 hr by 96-well microtiter based microdilution method Fusarium oxysporum 2200.0 nM
Antifungal activity against Botryotinia fuckeliana after 48 hr by 96-well microtiter based microdilution method Botryotinia fuckeliana 1600.0 nM
Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtiter based microdilution method Phomopsis obscurans 2400.0 nM
Antifungal activity against Plasmopara viticola after 48 hr by 96-well microtiter based microdilution method Plasmopara viticola 18000.0 nM
Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well microtiter based microdilution method Colletotrichum fragariae 1600.0 nM
Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well microtiter based microdilution method Colletotrichum acutatum 1600.0 nM
Antifungal activity against Colletotrichum gloeosporioides after 48 hr by 96-well microtiter based microdilution method Colletotrichum gloeosporioides 1600.0 nM
Antifungal activity against Fusarium oxysporum assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Fusarium oxysporum 16000.0 nM
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum gloeosporioides 4700.0 nM
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum fragariae 3000.0 nM
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum acutatum 5200.0 nM
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Botryotinia fuckeliana 2800.0 nM
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 144 hr by 96-well microdilution assay Plasmopara viticola 1000.0 nM
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay Plasmopara viticola 1000.0 nM
Antifungal activity against Phomopsis obscurans assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay Phomopsis obscurans 1100.0 nM
Antifungal activity against Fusarium oxysporum assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Fusarium oxysporum 2800.0 nM
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum acutatum 2500.0 nM
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Botryotinia fuckeliana 1400.0 nM
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum fragariae 1600.0 nM
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum gloeosporioides 2100.0 nM
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 2 uL in 2 mM acetone by direct bioautography Colletotrichum gloeosporioides 10.33 mm
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 2 uL in 2 mM acetone by direct bioautography Colletotrichum acutatum 14.67 mm
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 2 uL in 2 mM acetone by direct bioautography Colletotrichum fragariae 15.0 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of EtOH measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 18.9 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of EtOH measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 15.0 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of EtOH measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 11.5 mm
Antifungal activity against Cladosporium herbarum assessed as growth inhibition at 23 degC measured after 72 hr Cladosporium herbarum 0.02 mg
Antifungal activity against Rhizoctonia solani assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Rhizoctonia solani 100.0 %
Antifungal activity against Curvularia sp. assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Curvularia 100.0 %
Antifungal activity against Fusarium verticillioides assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Fusarium verticillioides 100.0 %
Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Aspergillus niger 100.0 %
Antifungal activity against Aspergillus flavus assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Aspergillus flavus 100.0 %
Antifungal activity against Alternaria solani assessed as inhibition of spore germination at 1% after 24 hr by compound microscopy Alternaria solani 100.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Rhizoctonia solani 100.0 %
Antifungal activity against Curvularia sp. assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Curvularia 100.0 %
Antifungal activity against Fusarium verticillioides assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Fusarium verticillioides 100.0 %
Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Aspergillus niger 100.0 %
Antifungal activity against Aspergillus flavus assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Aspergillus flavus 100.0 %
Antifungal activity against Alternaria solani assessed as inhibition of spore germination at 0.5% after 24 hr by compound microscopy Alternaria solani 100.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Rhizoctonia solani 100.0 %
Antifungal activity against Curvularia sp. assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Curvularia 100.0 %
Antifungal activity against Fusarium verticillioides assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Fusarium verticillioides 100.0 %
Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Aspergillus niger 100.0 %
Antifungal activity against Aspergillus flavus assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Aspergillus flavus 100.0 %
Antifungal activity against Alternaria solani assessed as inhibition of spore germination at 0.25% after 24 hr by compound microscopy Alternaria solani 100.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Rhizoctonia solani 100.0 %
Antifungal activity against Curvularia sp. assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Curvularia 100.0 %
Antifungal activity against Fusarium verticillioides assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Fusarium verticillioides 100.0 %
Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Aspergillus niger 100.0 %
Antifungal activity against Aspergillus flavus assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Aspergillus flavus 100.0 %
Antifungal activity against Alternaria solani assessed as inhibition of spore germination at 0.10% after 24 hr by compound microscopy Alternaria solani 100.0 %
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Rhizoctonia solani 17.06 %
Antifungal activity against Nigrospora sp. assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Nigrospora 6.97 %
Antifungal activity against Fusarium verticillioides assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Fusarium verticillioides 23.39 %
Antifungal activity against Curvularia sp. assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Curvularia 9.15 %
Antifungal activity against Bipolaris oryzae assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Bipolaris oryzae 21.1 %
Antifungal activity against Aspergillus niger assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Aspergillus niger 13.95 %
Antifungal activity against Aspergillus flavus assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Aspergillus flavus 18.02 %
Antifungal activity against Alternaria solani assessed as mycelial growth inhibition at 1% after 96 hr by agar overlay method Alternaria solani 2.63 %
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition after 96 hr by agar overlay method Rhizoctonia solani 13.78 %
Antifungal activity against Nigrospora sp. assessed as mycelial growth inhibition after 96 hr by agar overlay method Nigrospora 2.82 %
Antifungal activity against Fusarium verticillioides assessed as mycelial growth inhibition after 96 hr by agar overlay method Fusarium verticillioides 12.28 %
Antifungal activity against Curvularia sp. assessed as mycelial growth inhibition after 96 hr by agar overlay method Curvularia 8.45 %
Antifungal activity against Bipolaris oryzae assessed as mycelial growth inhibition after 96 hr by agar overlay method Bipolaris oryzae 1.11 %
Antifungal activity against Aspergillus niger assessed as mycelial growth inhibition after 96 hr by agar overlay method Aspergillus niger 4.06 %
Antifungal activity against Aspergillus flavus assessed as mycelial growth inhibition after 96 hr by agar overlay method Aspergillus flavus 8.13 %
Antifungal activity against Alternaria solani assessed as mycelial growth inhibition after 96 hr by agar overlay method Alternaria solani 4.6 %
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY1 assessed as inhibition of mycelial growth on potato dextrose agar Mycosphaerella nawae 100.0 ug.mL-1
Antifungal activity against circular leaf spot causing Mycosphaerella nawae MY5 assessed as inhibition of mycelial growth on potato dextrose agar Mycosphaerella nawae 100.0 ug.mL-1
Toxicity against Bionectria ochroleuca assessed as inhibition of mycelial growth at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 75.0 %
Toxicity against Bionectria ochroleuca I19 assessed as inhibition of mycelial growth at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 81.8 %
Toxicity against Bionectria ochroleuca I60 assessed as inhibition of mycelial growth at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 82.2 %
Toxicity against Bionectria ochroleuca I61 assessed as inhibition of mycelial growth at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 81.8 %
Toxicity against Bionectria ochroleuca I62 assessed as inhibition of mycelial growth at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 86.2 %
Toxicity against Bionectria ochroleuca assessed as inhibition of conidial germination at 0.3 to 1.8 mg/ml measured every 24 hr intervals over 192 hr Bionectria ochroleuca 61.0 %
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 to 300 uM after 120 hr by microplate photometric analysis Diaporthe ampelina None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 to 300 uM after 120 hr by microplate photometric analysis Phomopsis obscurans None
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis Fusarium oxysporum 100.0 %
Growth inhibition of Fusarium oxysporum at 300 uM after 48 hr by microtiter assay Fusarium oxysporum 100.0 %
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 uM after 144 hr by 96-well microdilution broth assay Diaporthe ampelina 99.2 %
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 144 hr by 96-well microdilution broth assay Phomopsis obscurans 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL388676
PubChem 8606
SureChEMBL SCHEMBL21047
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