Synonyms
UNII 0P77RAU2RR
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 KXSFECAJUBPPFE-UHFFFAOYSA-N
Smiles c1csc(c1)c2ccc(s2)c3cccs3
InChI
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8S3
Molecular Weight 248.39
AlogP 5.02
Hydrogen Bond Acceptor 0.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 84.72
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Growth inhibition of Fusarium oxysporum at 3 uM after 48 hr by 96-well microtiter based microdilution method Fusarium oxysporum 98.0 %
Growth inhibition of Fusarium oxysporum at 0.3 uM after 48 hr by 96-well microtiter based microdilution method Fusarium oxysporum 25.0 %
Growth inhibition of Colletotrichum acutatum at 3 uM after 48 hr by 96-well microtiter based microdilution method Colletotrichum acutatum None
Growth inhibition of Colletotrichum fragariae at 3 uM after 48 hr by 96-well microtiter based microdilution method Colletotrichum fragariae None
Growth inhibition of Colletotrichum gloeosporioides at 3 uM after 48 hr by 96-well microtiter based microdilution method Colletotrichum gloeosporioides 98.0 %
Growth inhibition of Fusarium oxysporum at 0.3 to 30 uM after 48 hr by 96-well microtiter based microdilution method Fusarium oxysporum None
Growth inhibition of Colletotrichum gloeosporioides at 0.3 to 30 uM after 48 hr by 96-well microtiter based microdilution method Colletotrichum gloeosporioides None
Antifungal activity against Botryotinia fuckeliana after 72 hr by 96-well microtiter based microdilution method Botryotinia fuckeliana 50000.0 nM
Antifungal activity against Fusarium oxysporum after 72 hr by 96-well microtiter based microdilution method Fusarium oxysporum 50000.0 nM
Antifungal activity against Phomopsis obscurans after 72 hr by 96-well microtiter based microdilution method Phomopsis obscurans 9600.0 nM
Antifungal activity against Plasmopara viticola after 72 hr by 96-well microtiter based microdilution method Plasmopara viticola 6300.0 nM
Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well microtiter based microdilution method Colletotrichum acutatum 5300.0 nM
Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well microtiter based microdilution method Colletotrichum fragariae 9000.0 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 5000.0 nM
Antifungal activity against Botryotinia fuckeliana after 48 hr by 96-well microtiter based microdilution method Botryotinia fuckeliana 50000.0 nM
Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtiter based microdilution method Phomopsis obscurans 7200.0 nM
Antifungal activity against Plasmopara viticola after 48 hr by 96-well microtiter based microdilution method Plasmopara viticola 6300.0 nM
Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well microtiter based microdilution method Colletotrichum fragariae 4900.0 nM
Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well microtiter based microdilution method Colletotrichum acutatum 3000.0 nM
Antifungal activity against Colletotrichum gloeosporioides after 48 hr by 96-well microtiter based microdilution method Colletotrichum gloeosporioides 1600.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL90017
FDA SRS 0P77RAU2RR
PubChem 65067
SureChEMBL SCHEMBL147274
ZINC ZINC00109841