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 RIDILXJDPSBBQW-UHFFFAOYSA-N
Smiles CCCO\N=C/1\CCCCCCCCCCC(=O)NCCC1
InChI
InChI=1S/C18H34N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2-16H2,1H3,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H34N2O2
Molecular Weight 310.47
AlogP 4.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Phytophthora capsici assessed as growth inhibition Phytophthora capsici 5.0 ug.mL-1
Fungicidal activity against Passalora fulva Cooke (tomato leaf mold fungi) assessed as growth inhibition Passalora fulva 53.1 ug.mL-1
Fungicidal activity against Alternaria solani assessed as growth inhibition Alternaria solani 44.2 ug.mL-1
Fungicidal activity against Pythium aphanidermatum assessed as growth inhibition Pythium aphanidermatum 33.3 ug.mL-1
Fungicidal activity against cotton Fusarium oxysporum f. sp. vasinfectum (fusarium wilt fungi) assessed as growth inhibition Fusarium oxysporum f. sp. vasinfectum 29.0 ug.mL-1
Fungicidal activity against Colletotrichum lagenaria assessed as growth inhibition Colletotrichum lagenaria 23.9 ug.mL-1
Fungicidal activity against Vercicillium albo-atrum assessed as growth inhibition Verticillium albo-atrum 19.3 ug.mL-1
Fungicidal activity against Botryosphaeria berengeriana Nose (apple ring spot fungi) assessed as growth inhibition Botryosphaeria berengeriana 13.8 ug.mL-1
Fungicidal activity against Phomopsis asparagi assessed as growth inhibition Phomopsis asparagi 12.0 ug.mL-1
Fungicidal activity against Botryotinia fuckeliana assessed as growth inhibition Botryotinia fuckeliana 8.6 ug.mL-1
Fungicidal activity against Phyllospicpa physaleos Sacc (tomato southern blight fungi) assessed as growth inhibition Phyllospicpa physaleos 1.9 ug.mL-1
Fungicidal activity against Alternaria kikuchiana (pear black spot fungi) assessed as growth inhibition Alternaria kikuchiana 1.2 ug.mL-1
Fungicidal activity against Rhizoctonia solani assessed as growth inhibition Rhizoctonia solani 4.6 ug.mL-1
Antifungal activity against Rhizoctonia solani Rhizoctonia solani 4.6 ug.mL-1
Antifungal activity against Botryotinia fuckeliana Botryotinia fuckeliana 8.6 ug.mL-1
Antifungal activity against Phyllospicpa physaleos Sacc Phyllospicpa physaleos 1.9 ug.mL-1
Toxicity in Oryctolagus cuniculus (rabbit) assessed as skin irritation Oryctolagus cuniculus None
Acute dermal toxicity in Rattus norvegicus (rat) Rattus norvegicus 2000.0 mg.kg-1
Toxicity in Oryctolagus cuniculus (rabbit) assessed as eye irritation Oryctolagus cuniculus None
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 48 hr Gossypium hirsutum 2.53 ug/g
Acute oral toxicity in Rattus norvegicus (rat) Rattus norvegicus 5000.0 mg.kg-1
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 36 hr Gossypium hirsutum 2.93 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 16 hr Gossypium hirsutum 0.33 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 24 hr Gossypium hirsutum 0.89 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 8 hr Gossypium hirsutum 0.11 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 48 hr Gossypium hirsutum 5.12 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant leaf at 500 mg/L after 4 hr Gossypium hirsutum 0.04 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 24 hr Gossypium hirsutum 4.27 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 36 hr Gossypium hirsutum 8.95 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 16 hr Gossypium hirsutum 2.71 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 8 hr Gossypium hirsutum 0.87 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant stem at 500 mg/L after 4 hr Gossypium hirsutum 0.19 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 48 hr Gossypium hirsutum 137.05 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 36 hr Gossypium hirsutum 116.25 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 24 hr Gossypium hirsutum 98.02 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 16 hr Gossypium hirsutum 96.99 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 8 hr Gossypium hirsutum 66.69 ug/g
Biodistribution in Gossypium hirsutum (cotton) plant root at 500 mg/L after 4 hr Gossypium hirsutum 54.44 ug/g
Antifungal activity against Botryotinia fuckeliana in cucumber plant at 450 g/ha treated 2 times in 6 days interval measured after 7 days last treatment relative to control Botryotinia fuckeliana 95.14 %
Antifungal activity against Botryotinia fuckeliana in cucumber plant at 281 g/ha treated 2 times in 6 days interval measured after 7 days last treatment relative to control Botryotinia fuckeliana 89.51 %
Antifungal activity against Botryotinia fuckeliana in seven to eight-leaf stage of tomato plant at 504 g/ha treated 24 hr before inoculation measured after 5 days relative to control Botryotinia fuckeliana 87.51 %
Antifungal activity against Botryotinia fuckeliana in seven to eight-leaf stage of tomato plant at 315 g/ha treated 24 hr before inoculation measured after 5 days relative to control Botryotinia fuckeliana 85.82 %
Antifungal activity against Botryotinia fuckeliana in seven to eight-leaf stage of tomato plant at 168 g/ha treated 24 hr before inoculation measured after 5 days relative to control Botryotinia fuckeliana 80.67 %
Antifungal activity against Rhizoctonia solani in five-leaf stage of cucumber growing soil at 504 g/ha treated 48 hr before inoculation measured after 6 days relative to control by pot culture test Rhizoctonia solani 73.59 %
Antifungal activity against Rhizoctonia solani in five-leaf stage of cucumber growing soil at 315 g/ha treated 48 hr before inoculation measured after 6 days relative to control by pot culture test Rhizoctonia solani 53.46 %
Antifungal activity against Rhizoctonia solani in five-leaf stage of cucumber growing soil at 168 g/ha treated 48 hr before inoculation measured after 6 days relative to control by pot culture test Rhizoctonia solani 38.99 %
Antifungal activity against Alternaria kikuchiana Alternaria kikuchiana 1.2 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2252627
PubChem 86055030