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 AUTFNONVCZXNFD-SFHVURJKSA-N
Smiles C[C@]1(Cc2cc(OCCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3
InChI
InChI=1S/C18H20Cl2O4/c1-18(11-4-2-3-5-11)9-10-8-12(24-7-6-13(21)22)15(19)16(20)14(10)17(18)23/h8,11H,2-7,9H2,1H3,(H,21,22)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20Cl2O4
Molecular Weight 371.25
AlogP 5.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Inhibition of voltage-gated calcium channel in Caenorhabditis elegans N2 Bristol assessed as increase in pharyngeal musle contraction frequency at 50 mg/l after 6 hr relative to control Caenorhabditis elegans None
Inhibition of voltage-gated calcium channel in Caenorhabditis elegans N2 Bristol assessed as increase in pharyngeal musle contraction frequency at 50 mg/l after 1 hr relative to control Caenorhabditis elegans 20.0 %
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs after 168 hr Meloidogyne incognita 42.35 ug.mL-1
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs assessed as inhibition of egg hatching at 40 mg/l after 120 hr relative to control Meloidogyne incognita 50.0 %
Ovicidal activity against Meloidogyne incognita (root-knot nematode) eggs assessed as inhibition of egg hatching at 40 mg/l after 24 to 72 hr relative to control Meloidogyne incognita 50.0 %
Nematicidal activity against J3 juveniles of Heterorhabditis bacteriophora assessed as mortality at 200 mg/l after 168 hr relative to control Heterorhabditis bacteriophora 15.0 %
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 168 hr relative to control Meloidogyne incognita 8.56 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 120 hr relative to control Meloidogyne incognita 14.91 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) after 72 hr relative to control Meloidogyne incognita 30.32 ug.mL-1
Nematicidal activity against J2 juveniles of Meloidogyne incognita (root-knot nematode) assessed as mortality at 40 mg/l after 48 hr relative to control Meloidogyne incognita 50.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 168 hr Caenorhabditis elegans 6.66 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 120 hr Caenorhabditis elegans 11.65 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 48 hr Caenorhabditis elegans 46.07 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol after 72 hr Caenorhabditis elegans 20.4 ug.mL-1
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 24 hr relative to control Caenorhabditis elegans 50.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 120 hr relative to control Caenorhabditis elegans 100.0 %
Nematicidal activity against adult Caenorhabditis elegans N2 Bristol assessed as mortality at 40 mg/l after 48 hr relative to control Caenorhabditis elegans 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270132
PubChem 76323265