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 QHFYHZBGKSVKIC-UHFFFAOYSA-N
Smiles Nc1nc(N)nc(n1)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H4Cl3N5/c5-4(6,7)1-10-2(8)12-3(9)11-1/h(H4,8,9,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl3N5
Molecular Weight 228.47
AlogP 1.13
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 90.71
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Inhibition of Nitrosomonas sp. TK794-mediated nitrification activity assessed as nitrite nitrogen formation at 4 mg/kg after 7 to 10 days by Griess-Ilosvay method relative to control Nitrosomonas sp. TK794 40.0 %
Inhibition of Nitrosomonas europaea ATCC 25978-mediated nitrification activity assessed as nitrite nitrogen formation at 2 mg/kg after 7 to 10 days by Griess-Ilosvay method relative to control Nitrosomonas europaea 63.2 %
Octanol-water partition coefficient, log P of the compound None 1.21
Inhibition of Nitrosomonas sp. TK794-mediated nitrification activity assessed as nitrite nitrogen formation after 7 to 10 days by Griess-Ilosvay method Nitrosomonas sp. TK794 17378.01 nM
Inhibition of Nitrosomonas europaea ATCC 25978-mediated nitrification activity assessed as nitrite nitrogen formation after 7 to 10 days by Griess-Ilosvay method Nitrosomonas europaea 7079.46 nM

Cross References

Resources Reference
ChEMBL CHEMBL2286860
PubChem 27676
SureChEMBL SCHEMBL11733090
ZINC ZINC01709777