EPTC SULFOXIDE

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Molecule Category Free-form
UNII LZ9V7JMJ4N
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 PHGFGJUPOAOGMA-UHFFFAOYSA-N
Smiles CCCN(CCC)C(=O)[S+]([O-])CC
InChI
InChI=1S/C9H19NO2S/c1-4-7-10(8-5-2)9(11)13(12)6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H19NO2S
Molecular Weight 205.32
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 56.59
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 524807460.25 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269067
FDA SRS LZ9V7JMJ4N
PubChem 40160
SureChEMBL SCHEMBL11644141
CONTENTS