RAC-ETHYL 2-(4-((6-CHLOROQUINAZOLIN-2-YL)(METHYL)AMINO)PHENOXY)PROPANOATE

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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 AQLGMZXCXUODSB-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2ncc3cc(Cl)ccc3n2
InChI
InChI=1S/C20H20ClN3O3/c1-4-26-19(25)13(2)27-17-8-6-16(7-9-17)24(3)20-22-12-14-11-15(21)5-10-18(14)23-20/h5-13H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20ClN3O3
Molecular Weight 385.84
AlogP 4.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 64.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Post-emergent herbicidal activity against Echinochloa crus-galli (barnyard grass) at 50 g/ha measured after 13 days under green house conditions Echinochloa crus-galli 85.0 %
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at 12.5 g/ha measured after 13 days under green house conditions Setaria viridis 65.0 %
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at <2 g/ha measured after 13 days under green house conditions Setaria viridis None
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at 50 g/ha measured after 13 days under green house conditions Setaria viridis 98.0 %
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at <2 g/ha measured after 13 days under green house conditions Sorghum halepense None
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at 12.5 g/ha measured after 13 days under green house conditions Sorghum halepense 65.0 %
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at 50 g/ha measured after 13 days under green house conditions Sorghum halepense 98.0 %
Post-emergent herbicidal activity against Avena fatua at <2 g/ha measured after 13 days under green house conditions Avena fatua None
Post-emergent herbicidal activity against Avena fatua at 12.5 g/ha measured after 13 days under green house conditions Avena fatua 0.0 %
Post-emergent herbicidal activity against Avena fatua at 50 g/ha measured after 13 days under green house conditions Avena fatua 15.0 %
Phytotoxicity against Triticum aestivum (wheat) at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions Triticum aestivum None
Phytotoxicity against Triticum aestivum (wheat) at two to four-leaf growth stage at 12.5 g/ha measured after 13 days under green house conditions Triticum aestivum 35.0 %
Phytotoxicity against Triticum aestivum (wheat) at two to four-leaf growth stage at 50 g/ha measured after 13 days under green house conditions Triticum aestivum 65.0 %
Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions Oryza sativa None
Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at 12.5 g/ha measured after 13 days under green house conditions Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at 50 g/ha measured after 13 days under green house conditions Oryza sativa 35.0 %
Phytotoxicity against Zea mays (maize) plant at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions Zea mays None
Phytotoxicity against Zea mays (maize) plant at two to four-leaf growth stage at 12.5 g/ha measured after 13 days under green house conditions Zea mays 15.0 %
Phytotoxicity against Zea mays (maize) plant at two to four-leaf growth stage at 50 g/ha measured after 13 days under green house conditions Zea mays 65.0 %
Inhibition of acetyl-CoA carboxylase in Hordeum vulgare (barley) leaves Hordeum vulgare 1.5 uM
Post-emergent herbicidal activity against Echinochloa crus-galli (barnyard grass) at <2 g/ha measured after 13 days under green house conditions Echinochloa crus-galli None
Post-emergent herbicidal activity against Echinochloa crus-galli (barnyard grass) at 12.5 g/ha measured after 13 days under green house conditions Echinochloa crus-galli 98.0 %

Cross References

Resources Reference
ChEMBL CHEMBL38166
PubChem 13532883
SureChEMBL SCHEMBL10730420
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