Synonyms
UNII LF3AJ089DQ
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 YCIMNLLNPGFGHC-UHFFFAOYSA-N
Smiles Oc1ccccc1O
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O2
Molecular Weight 110.11
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 500.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 500.0 mg/L
Nematocidal activity against Caenorhabditis elegans assessed as mortality Caenorhabditis elegans 100.0 %
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 1 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Neofusicoccum ribis ligninolytic enzyme production assessed as pectinase activity using pectin as substrate measured at 28 degC after 4 days Neofusicoccum ribis None
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 25 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 57.0 %
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 1 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 58.0 %
Decrease in Lasiodiplodia theobromae mycelium biomass production measured at 28 degC after 4 days by gravimetric analysis Lasiodiplodia theobromae 58.0 %
Decrease in Diplodia seriata (Schwein.) Shoemaker mycelium biomass production measured at 28 degC after 4 days by gravimetric analysis Diplodia seriata 58.0 %
Decrease in Neofusicoccum ribis mycelium biomass production at 25 mM measured at 28 degC after 4 days by gravimetric analysis Neofusicoccum ribis 100.0 %
Inhibition of Botryosphaeria dothidea mycelium growth at 20 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth at 15 mM measured at 28 degC after 4 days Diplodia seriata None
Inhibition of Neofusicoccum ribis mycelium growth at 20 mM measured at 28 degC after 4 days Neofusicoccum ribis None
Inhibition of Lasiodiplodia theobromae mycelium growth at 20 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 100.0 %
Inhibition of Lasiodiplodia theobromae mycelium growth measured at 28 degC after 4 days Lasiodiplodia theobromae 5000000.0 nM
Inhibition of Neofusicoccum ribis mycelium growth measured at 28 degC after 4 days Neofusicoccum ribis 5000000.0 nM
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth measured at 28 degC after 4 days Diplodia seriata 5000000.0 nM
Inhibition of Botryosphaeria dothidea mycelium growth measured at 28 degC after 4 days Botryosphaeria dothidea 5000000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL280998
FDA SRS LF3AJ089DQ
PDB CAQ
PubChem 289
SureChEMBL SCHEMBL18351