2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-PROPOXYBENZOIC 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 ZQDIAJKKORYIJI-UHFFFAOYSA-N
Smiles CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChI
InChI=1S/C16H18N2O5S/c1-4-8-23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-2)9-13(18-16)22-3/h5-7,9H,4,8H2,1-3H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O5S
Molecular Weight 350.39
AlogP 4.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 116.07
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Pre-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 1.6 g a.i/10 a Xanthium strumarium 50.0 %
Pre-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 6.3 g a.i/10 a Xanthium strumarium 50.0 %
Pre-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 1.6 g a.i/10 a Ipomoea lacunosa 50.0 %
Pre-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 6.3 g a.i/10 a Ipomoea lacunosa 50.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 1.6 g a.i/10 a Abutilon theophrasti 50.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 6.3 g a.i/10 a Abutilon theophrasti None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 1.6 g a.i/10 a Echinochloa crus-galli 50.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 6.3 g a.i/10 a Echinochloa crus-galli 50.0 %
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 6.3 g a.i/10 a Gossypium hirsutum None
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 1.6 g a.i/10 a Gossypium hirsutum None
Pre-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 1.6 g a.i/10 a Glycine max 50.0 %
Pre-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 6.3 g a.i/10 a Glycine max 50.0 %
Pre-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 1.6 g a.i/10 a Zea mays 50.0 %
Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot Pisum sativum 724.44 nM
Pre-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 6.3 g a.i/10 a Zea mays 50.0 %
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 None
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 None
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 5.0 %
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 5.0 %
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 5.0 %
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 None
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 None
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 CHEMBL2289324
PubChem 76327495
CONTENTS