2,6-DIMETHOXYBENZOIC ACID

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Synonyms
UNII G6B3P1LO43
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 MBIZFBDREVRUHY-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1C(=O)O
InChI
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.17
AlogP 1.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 6.21
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 Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 5 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate measured at 28 degC after 4 days Botryosphaeria dothidea None
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 50.0 %
Inhibition of Botryosphaeria dothidea mycelium growth at 25 mM measured at 28 degC after 4 days Botryosphaeria dothidea 95.0 %
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth at 25 mM measured at 28 degC after 4 days Diplodia seriata 95.0 %
Inhibition of Neofusicoccum ribis mycelium growth at 25 mM measured at 28 degC after 4 days Neofusicoccum ribis 86.0 %
Inhibition of Lasiodiplodia theobromae mycelium growth at 25 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 62.0 %
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 CHEMBL488609
FDA SRS G6B3P1LO43
PDB BO7
PubChem 15109
SureChEMBL SCHEMBL149926
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