RAC-ETHYL 2-(4-((7-CHLOROISOQUINOLIN-3-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 OGZUHSQQIUZLPX-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2cc3ccc(Cl)cc3cn2
InChI
InChI=1S/C21H21ClN2O3/c1-4-26-21(25)14(2)27-19-9-7-18(8-10-19)24(3)20-12-15-5-6-17(22)11-16(15)13-23-20/h5-14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN2O3
Molecular Weight 384.86
AlogP 5.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 51.66
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 500 g/ha measured after 13 days under green house conditions Echinochloa crus-galli 100.0 %
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 Sorghum halepense (Johnson grass) at <2 g/ha measured after 13 days under green house conditions Sorghum halepense None
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at 500 g/ha measured after 13 days under green house conditions Setaria viridis 85.0 %
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at 500 g/ha measured after 13 days under green house conditions Sorghum halepense 85.0 %
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 500 g/ha measured after 13 days under green house conditions Avena fatua 70.0 %
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) plant at two to four-leaf growth stage at 500 g/ha measured after 13 days under green house conditions Triticum aestivum 85.0 %
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 500 g/ha measured after 13 days under green house conditions Oryza sativa 0.0 %
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 500 g/ha measured after 13 days under green house conditions Zea mays 100.0 %
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

Cross References

Resources Reference
ChEMBL CHEMBL37720
PubChem 20484899
SureChEMBL SCHEMBL10980038
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