2-(4,6-DIMETHOXYPYRIMIDIN-2-YLTHIO)-6-NITROBENZOIC 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 KPDIMNDFNNAMSO-UHFFFAOYSA-N
Smiles COc1cc(OC)nc(Sc2cccc(c2C(=O)O)[N+](=O)[O-])n1
InChI
InChI=1S/C13H11N3O6S/c1-21-9-6-10(22-2)15-13(14-9)23-8-5-3-4-7(16(19)20)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3O6S
Molecular Weight 337.31
AlogP 3.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 152.66
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0
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 None
Pre-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 6.3 g a.i/10 a Ipomoea lacunosa None
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 1.6 g a.i/10 a Abutilon theophrasti None
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 None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 6.3 g a.i/10 a Echinochloa crus-galli None
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 6.3 g a.i/10 a Gossypium hirsutum 50.0 %
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 1.6 g a.i/10 a Gossypium hirsutum 50.0 %
Pre-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 1.6 g a.i/10 a Glycine max None
Pre-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 6.3 g a.i/10 a Glycine max None
Pre-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 1.6 g a.i/10 a Zea mays None
Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot Pisum sativum 204.17 nM
Pre-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 6.3 g a.i/10 a Zea mays None
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 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 None
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 None
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 None

Cross References

Resources Reference
ChEMBL CHEMBL2289060
PubChem 76323916
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