DIFLUBENZURON

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Synonyms
Molecule Category Free-form
UNII J76U6ZSI8D
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 QQQYTWIFVNKMRW-UHFFFAOYSA-N
Smiles Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
InChI
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9ClF2N2O2
Molecular Weight 310.68
AlogP 3.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chilo suppressalis
20 19.05-20.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL49338
FDA SRS J76U6ZSI8D
PubChem 37123
SureChEMBL SCHEMBL42416
ZINC ZINC00236891
CONTENTS