6-CL-2-PH-D-DIBOA

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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 VWYGVGARJLUUQD-UHFFFAOYSA-N
Smiles ON1C(=O)C(Oc2ccc(Cl)cc12)c3ccccc3
InChI
InChI=1S/C14H10ClNO3/c15-10-6-7-12-11(8-10)16(18)14(17)13(19-12)9-4-2-1-3-5-9/h1-8,13,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10ClNO3
Molecular Weight 275.69
AlogP 3.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 49.77
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Lactuca sativa (lettuce) assessed as growth inhibition of root length measured 5 days post treatment Lactuca sativa None
Phytotoxicity against Allium cepa (onion) assessed as growth inhibition of root length measured 7 days post treatment Allium cepa None
Phytotoxicity against Solanum lycopersicum (tomato) assessed as growth inhibition of root length measured 5 days post treatment Solanum lycopersicum None
Phytotoxicity against Lepidium sativum assessed as growth inhibition of root length measured 4 days post treatment Lepidium sativum None
Selectivity idex, ratio of IC50 for root elongation in Triticum aestivum to IC50 for root elongation in Avena fatua None 3.51
Selectivity idex, ratio of IC50 for root elongation in Oryza sativa to IC50 for root elongation in Echinochloa crus-galli None 10.52
Phytotoxicity against Triticum aestivum (wheat) assessed as inhibition of root elongation after 5 days relative to control Triticum aestivum 689800.0 nM
Phytotoxicity against Triticum aestivum (wheat) assessed as inhibition of seed germination at 10 uM to 1 mM after 5 days relative to control Triticum aestivum None
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root elongation after 7 days relative to control Oryza sativa 992000.0 nM
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of seed germination at 10 uM to 1 mM after 7 days relative to control Oryza sativa None
Herbicidal activity against Avena fatua assessed as inhibition of shoot length at 0.05 uM to 1 mM after 5 days relative to control Avena fatua None
Herbicidal activity against Avena fatua assessed as inhibition of root length after 5 days relative to control Avena fatua 196600.0 nM
Herbicidal activity against Avena fatua assessed as inhibition of seed germination at 0.05 uM to 1 mM after 5 days relative to control Avena fatua None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length after 5 days relative to control Echinochloa crus-galli 94000.0 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 0.05 uM to 1 mM after 5 days relative to control Echinochloa crus-galli None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seed germination at 0.05 uM to 1 mM after 5 days relative to control Echinochloa crus-galli None

Cross References

Resources Reference
ChEMBL CHEMBL2228076
PubChem 46183612
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