Synonyms
UNII 20T2M875LO
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 KGVPNLBXJKTABS-UHFFFAOYSA-N
Smiles Cc1onc(O)c1
InChI
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5NO2
Molecular Weight 99.09
AlogP 0.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 46.26
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Botryotinia fuckeliana at 28 degC after 48 hr microbroth dilution method Botryotinia fuckeliana 12.5 ug.mL-1
Antifungal activity against Alternaria solani at 28 degC after 48 hr microbroth dilution method Alternaria solani 12.5 ug.mL-1
Antifungal activity against Alternaria alternata at 28 degC after 48 hr microbroth dilution method Alternaria alternata 12.5 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides at 28 degC after 48 hr microbroth dilution method Colletotrichum gloeosporioides 12.5 ug.mL-1
Antifungal activity against Fusarium solani at 28 degC after 48 hr microbroth dilution method Fusarium solani 50.0 ug.mL-1
Antifungal activity against Fusarium oxysporum f. sp. niveum at 28 degC after 48 hr microbroth dilution method Fusarium oxysporum f. sp. niveum 12.5 ug.mL-1
Antifungal activity against Fusarium oxysporum f. sp. vasinfectum at 28 degC after 48 hr microbroth dilution method Fusarium oxysporum f. sp. vasinfectum 25.0 ug.mL-1
Antifungal activity against Fusarium graminearum at 28 degC after 48 hr microbroth dilution method Fusarium graminearum 12.5 ug.mL-1
Antifungal activity against Cytospora mandshurica assessed as mycelial growth inhibition Cytospora 39.26 ug.mL-1
Antifungal activity against Fusarium oxysporum assessed as mycelial growth inhibition Fusarium oxysporum 27.93 ug.mL-1
Antifungal activity against Thanatephorus cucumeris assessed as mycelial growth inhibition Thanatephorus cucumeris 32.21 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum assessed as mycelial growth inhibition Sclerotinia sclerotiorum 7.76 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition Colletotrichum gloeosporioides 37.58 ug.mL-1
Antifungal activity against Phytophthora infestans assessed as mycelial growth inhibition Phytophthora infestans 26.49 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition Botryotinia fuckeliana 25.23 ug.mL-1
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition Rhizoctonia solani 38.64 ug.mL-1
Antifungal activity against Cytospora mandshurica at 50 ug/ml after 5 days by poison plate technique Cytospora 57.3 %
Antifungal activity against Fusarium oxysporum at 50 ug/ml after 5 days by poison plate technique Fusarium oxysporum 58.4 %
Antifungal activity against Thanatephorus cucumeris at 50 ug/ml by poisoned food technique Thanatephorus cucumeris 78.4 %
Antifungal activity against Sclerotinia sclerotiorum at 50 ug/ml by poisoned food technique Sclerotinia sclerotiorum 66.7 %
Antifungal activity against Ceratobasidium cereale at 50 ug/ml by poisoned food technique Ceratobasidium cereale 25.0 %
Antifungal activity against Rhizoctonia solani at 50 ug/ml by poisoned food technique Rhizoctonia solani 63.5 %
Antifungal activity against Phytophthora infestans at 50 ug/ml by poisoned food technique Phytophthora infestans 36.4 %
Antifungal activity against Macrophoma kuwatsukai at 50 ug/ml by poisoned food technique Macrophoma 50.0 %
Antifungal activity against Fusarium fujikuroi at 50 ug/ml by poisoned food technique Fusarium fujikuroi 40.0 %
Antifungal activity against Fusarium graminearum at 50 ug/ml by poisoned food technique Fusarium graminearum 33.3 %
Antifungal activity against Mycosphaerella arachidis at 50 ug/ml by poisoned food technique Mycosphaerella arachidis 93.3 %
Antifungal activity against Cochliobolus heterostrophus at 50 ug/ml by poisoned food technique Cochliobolus heterostrophus 34.8 %
Antifungal activity against Botryotinia fuckeliana at 50 ug/ml by poisoned food technique Botryotinia fuckeliana 70.4 %
Antifungal activity against Alternaria solani at 50 ug/ml by poisoned food technique Alternaria solani 88.2 %
Antifungal activity against Alternaria mali at 50 ug/ml by poisoned food technique Alternaria mali 85.7 %
Antifungal activity against Alternaria kikuchiana at 50 ug/ml by poisoned food technique Alternaria kikuchiana 81.8 %
Fungicidal activity against Alternaria alternata APS-38 assessed as mycelial growth inhibition at 25 mg/L after 3 days Alternaria alternata 74.0 %
Fungicidal activity against Gaeumannomyces graminis MAFF305168 assessed as mycelial growth inhibition at 25 mg/L after 1 day Gaeumannomyces graminis 56.0 %
Fungicidal activity against Rhizoctonia solani ET0007 assessed as mycelial growth inhibition at 25 mg/L after 1 day Rhizoctonia solani 28.0 %
Fungicidal activity against Microdochium nivale IFO-7432 assessed as mycelial growth inhibition at 25 mg/L after 3 days Microdochium nivale 77.0 %
Fungicidal activity against Zymoseptoria tritici S3 assessed as mycelial growth inhibition at 25 mg/L after 14 days Zymoseptoria tritici 86.0 %
Fungicidal activity against Rhynchosporium secalis IFO-5290 assessed as mycelial growth inhibition at 25 mg/L after 14 days Rhynchosporium secalis 100.0 %
Fungicidal activity against Cercospora beticola Be-2-6 assessed as mycelial growth inhibition at 25 mg/L after 7 days Cercospora beticola 88.0 %
Fungicidal activity against Fusarium graminearum H3 assessed as mycelial growth inhibition at 25 mg/L after 3 days Fusarium graminearum 45.0 %
Fungicidal activity against Pyrenophora graminea IFO-7507 assessed as mycelial growth inhibition at 25 mg/L after 3 days Pyrenophora graminea 80.0 %
Growth inhibition of Bipolaris sorokiniana at 50 ug/ml after 4 days by poisoned food technique Bipolaris sorokiniana 100.0 %
Growth inhibition of Bipolaris sorokiniana at 500 ug/ml after 4 days by poisoned food technique Bipolaris sorokiniana 37.1 %
Growth inhibition of Alternaria brassicae at 50 ug/ml after 4 days by poisoned food technique Alternaria brassicae 89.0 %
Growth inhibition of Alternaria brassicae at 500 ug/ml after 4 days by poisoned food technique Alternaria brassicae 100.0 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 50 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. cucumerinum 19.8 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 500 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. cucumerinum 91.5 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 50 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. vasinfectum 45.8 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 500 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. vasinfectum 92.3 %
Growth inhibition of Magnaporthe oryzae at 50 ug/ml after 4 days by poisoned food technique Magnaporthe oryzae 66.4 %
Growth inhibition of Magnaporthe oryzae at 500 ug/ml after 4 days by poisoned food technique Magnaporthe oryzae 100.0 %
Growth inhibition of Alternaria alternata at 50 ug/ml after 4 days by poisoned food technique Alternaria alternata 82.3 %
Growth inhibition of Fusarium graminearum at 500 ug/ml after 4 days by poisoned food technique Fusarium graminearum 99.4 %
Growth inhibition of Alternaria alternata at 500 ug/ml after 4 days by poisoned food technique Alternaria alternata 100.0 %
Growth inhibition of Fusarium graminearum at 50 ug/ml after 4 days by poisoned food technique Fusarium graminearum 38.7 %
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth after 1 week Fusarium solani 38.49 ug.mL-1
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth after 1 week Alternaria solani 14.03 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth after 1 week Botryotinia fuckeliana 8.92 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth after 1 week Colletotrichum gloeosporioides 100.0 ug.mL-1
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth after 1 week Cytospora 100.0 ug.mL-1
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Fusarium solani 72.45 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Botryotinia fuckeliana 100.0 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Alternaria solani 80.3 %
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Cytospora 38.94 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Colletotrichum gloeosporioides 49.21 %

Cross References

Resources Reference
ChEMBL CHEMBL244877
FDA SRS 20T2M875LO
PubChem 24781
SureChEMBL SCHEMBL20728