THIAMETHOXAM

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Molecule Category Free-form
UNII 747IC8B487
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 NWWZPOKUUAIXIW-FLIBITNWSA-N
Smiles CN1COCN(Cc2cnc(Cl)s2)/C/1=N\[N+](=O)[O-]
InChI
InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10ClN5O3S
Molecular Weight 291.71
AlogP 2.69
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 115.01
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 4-13
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 13
Aphis gossypii
- - - - 73.7
Bionectria ochroleuca
- - - - 1
Myzus persicae
- - - 481-2900 -
Oryctolagus cuniculus
- - - - 4

Cross References

Resources Reference
ChEMBL CHEMBL1896251
FDA SRS 747IC8B487
PubChem 5485188
SureChEMBL SCHEMBL22917
CONTENTS