SULFENTRAZONE

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Molecule Category Free-form
UNII 7TY7WT1599
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 OORLZFUTLGXMEF-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl
InChI
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10Cl2F2N4O3S
Molecular Weight 387.19
AlogP 2.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 90.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 100
Brassica juncea
- - - - 100
Digitaria sanguinalis
- - - - 70
Echinochloa crus-galli
- - - - 75
Eclipta prostrata
- - - - 100
Homo sapiens
- - - 720-724.44 -
Nicotiana tabacum
- - - 30 -

Cross References

Resources Reference
ChEMBL CHEMBL1884669
FDA SRS 7TY7WT1599
PubChem 86369
SureChEMBL SCHEMBL44683
ZINC ZINC00967720
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