2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)-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 MHYNYCYXGYKAHD-UHFFFAOYSA-N
Smiles COc1cc(OC)nc(Oc2cccc(c2C(=O)O)[N+](=O)[O-])n1
InChI
InChI=1S/C13H11N3O7/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 C13H11N3O7
Molecular Weight 321.24
AlogP 2.7
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 136.59
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 5.0 %
Pre-emergence herbicidal activity against Xanthium strumarium (cocklebur) assessed as mortality at 6.3 g a.i/10 a Xanthium strumarium 5.0 %
Pre-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 1.6 g a.i/10 a Ipomoea lacunosa 5.0 %
Pre-emergence herbicidal activity against Ipomoea lacunosa assessed as mortality at 6.3 g a.i/10 a Ipomoea lacunosa 5.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as mortality at 1.6 g a.i/10 a Abutilon theophrasti 5.0 %
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 5.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 6.3 g a.i/10 a Echinochloa crus-galli 5.0 %
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 6.3 g a.i/10 a Gossypium hirsutum 5.0 %
Pre-emergence phytotoxicity against Gossypium hirsutum (cotton) assessed as mortality at 1.6 g a.i/10 a Gossypium hirsutum 5.0 %
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 5.0 %
Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot Pisum sativum 229.09 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 90.0 %
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 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
Pre-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 25 g a.i/10 a Cyperus iria None
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 25 g a.i/10 a Chenopodium album None
Pre-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 25 g a.i/10 a Amaranthus retroflexus None
Pre-emergence herbicidal activity against Persicaria nodosa assessed as growth inhibition at 25 g a.i/10 a Persicaria nodosa None
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 25 g a.i/10 a Digitaria sanguinalis None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 25 g a.i/10 a Echinochloa crus-galli None
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Cyperus iria None
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Chenopodium album None
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Amaranthus retroflexus None
Post-emergence herbicidal activity against Persicaria nodosa assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Persicaria nodosa None
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Digitaria sanguinalis None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray Echinochloa crus-galli None

Cross References

Resources Reference
ChEMBL CHEMBL2289310
PubChem 15611992
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