Synonyms
UNII ML9LGA7468
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 WRMNZCZEMHIOCP-UHFFFAOYSA-N
Smiles OCCc1ccccc1
InChI
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O
Molecular Weight 122.16
AlogP 1.55
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth measured after 5 days of cultivation Colletotrichum camelliae 2040.0 ug.mL-1
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 2000 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 92.6 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 1500 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 85.2 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 1000 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 70.4 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 500 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 46.3 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 100 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 51.9 %
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 3.8
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 9.5
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 9.8
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 1000.0 ug.mL-1 Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 8128305.16 nM
Inhibition of intact Triticum aestivum (wheat) seed germination assessed as appearance of sprouts at 500 ppm after 4 days relative to wheat grains RL4137 germination Triticum aestivum 53.0 %
Inhibition of intact Triticum aestivum (wheat) seed germination assessed as appearance of distinct rootlets at 500 ppm after 4 days relative to wheat grains RL4137 germination Triticum aestivum 53.0 %
Growth inhibition of intact Triticum aestivum (wheat) seed assessed as appearance of sprouts at 500 ppm after 4 days relative to wheat grains RL4137 germination Triticum aestivum 16.0 %
Growth inhibition of intact Triticum aestivum (wheat) seed assessed as appearance of distinct rootlets at 500 ppm after 4 days relative to wheat grains RL4137 germination Triticum aestivum 9.0 %
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Athelia rolfsii 0.0 %
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Athelia rolfsii None
Fungicidal activity against Pythium sp. assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Pythium 50.9 %
Fungicidal activity against Pythium sp. assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Pythium None

Cross References

Resources Reference
ChEMBL CHEMBL448500
FDA SRS ML9LGA7468
PDB PEL
PubChem 6054
SureChEMBL SCHEMBL1838
ZINC ZINC00895934