Synonyms
UNII 8SKN0B0MIM
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 WPYMKLBDIGXBTP-UHFFFAOYSA-N
Smiles OC(=O)c1ccccc1
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O2
Molecular Weight 122.12
AlogP 1.46
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Inhibition of Bos taurus (bovine) CAT in liver Bos taurus 1000000.0 nM
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 1000000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 270000.0 nM
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 80.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 70.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 70.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 50.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 50.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 80.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 50.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 72 hr post dose by stereoscopic microscopy Heterodera zeae 40.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 10.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 10.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.0001 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.01 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.0001 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.1 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.01 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.01 mol/L
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 7.44
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 800.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 3 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 3 after 48 hr by microdilution method Saccharomyces cerevisiae 800.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 5 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 5 after 48 hr by microdilution method Saccharomyces cerevisiae 800.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 7 after 48 hr by microdilution method Saccharomyces cerevisiae None Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 7 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 9 after 48 hr by microdilution method Saccharomyces cerevisiae None Antifungal activity against Saccharomyces cerevisiae ATCC 7754 at pH 9 after 48 hr by microdilution method Saccharomyces cerevisiae 1600.0 ug.mL-1
Inhibition of Phellinus tremulae mycelium growth Phellinus tremulae 800.0 ug.mL-1
Decrease in Diplodia seriata (Schwein.) Shoemaker ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 1 mM measured at 28 degC after 4 days Diplodia seriata None
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
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth at 10 mM measured at 28 degC after 4 days Diplodia seriata None
Inhibition of Botryosphaeria dothidea mycelium growth at 10 mM measured at 28 degC after 4 days Botryosphaeria dothidea 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 CHEMBL541
FDA SRS 8SKN0B0MIM
PDB BEZ
PubChem 20144841
SureChEMBL SCHEMBL1378