2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-(METHYLTHIO)BENZOIC ACID

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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 DYXYIXGJVFJOIC-UHFFFAOYSA-N
Smiles COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1
InChI
InChI=1S/C14H14N2O4S2/c1-19-10-7-11(20-2)16-14(15-10)22-9-6-4-5-8(21-3)12(9)13(17)18/h4-7H,1-3H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O4S2
Molecular Weight 338.4
AlogP 3.91
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 132.14
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot Pisum sativum 20.89 nM
Post-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Gossypium hirsutum None
Post-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Gossypium hirsutum 90.0 %
Post-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Glycine max None
Post-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Glycine max None
Post-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Zea mays None
Post-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Zea mays 90.0 %
Post-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Xanthium strumarium None
Post-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Xanthium strumarium None
Post-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Ipomoea lacunosa None
Post-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Ipomoea lacunosa 90.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Abutilon theophrasti 90.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Abutilon theophrasti 90.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray Echinochloa crus-galli 5.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray Echinochloa crus-galli 5.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289326
PubChem 76313071
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