CHLORSULFURON

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Synonyms
Molecule Category Free-form
UNII O6S620ML45
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 VJYIFXVZLXQVHO-UHFFFAOYSA-N
Smiles COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChI
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12ClN5O4S
Molecular Weight 357.77
AlogP 1.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 131.55
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 76-80.4
Echinochloa crus-galli
- - - - 8.2-29.9
Lolium rigidum
- 30-18600 - - -
Raphanus raphanistrum
- 7-7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1229721
FDA SRS O6S620ML45
PDB 1CS
PubChem 47491
SureChEMBL SCHEMBL54874
CONTENTS