Synonyms
UNII CHI530446X
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 MWOOGOJBHIARFG-UHFFFAOYSA-N
Smiles COc1cc(C=O)ccc1O
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O3
Molecular Weight 152.15
AlogP 1.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Fusarium incarnatum assessed as growth inhibition by broth microdilution method Fusarium incarnatum 600.0 ug.mL-1
Antifungal activity against Fusarium verticillioides assessed as growth inhibition after 48 hr by inverted light microscopic analysis Fusarium verticillioides 300.0 ug.mL-1 Antifungal activity against Fusarium verticillioides assessed as growth inhibition after 48 hr by inverted light microscopic analysis Fusarium verticillioides None
Antifungal activity against Fusarium verticillioides assessed as growth inhibition at 0.2 mg/mL after 48 hr by inverted light microscopic analysis Fusarium verticillioides 20.0 %
Antifungal activity against Fusarium verticillioides assessed as growth inhibition at 0.4 mg/mL after 48 hr by inverted light microscopic analysis Fusarium verticillioides 65.0 %
Fungistatic activity against Fusarium verticillioides after 48 hr by broth microdilution method Fusarium verticillioides 600.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 1000.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 1000.0 mg/L
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr Musca domestica 500.0 ug
Displacement of [3H]TBOB binding to GABA receptor in Musca domestica (house fly) heads homogenates assessed as [3H]TBOB binding at 500 uM incubated for 90 min by scintillation counting method Musca domestica 82.0 %

Cross References

Resources Reference
ChEMBL CHEMBL13883
FDA SRS CHI530446X
PDB V55
PubChem 1183
SureChEMBL SCHEMBL1213
ZINC ZINC02567933