CLACYFOS

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Molecule Category Free-form
UNII DEP8EV69MY
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 UUHXXNQVWVFJLW-UHFFFAOYSA-N
Smiles COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChI
InChI=1S/C12H15Cl2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl2O6P
Molecular Weight 357.12
AlogP 2.32
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 80.87
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Abutilon theophrasti
- - - - 100
Amaranthus retroflexus
- - - - 70-96
Brassica juncea
- - - - 85-95
Brassica rapa subsp. oleifera
- 34.4 - - -
Cucumis sativus
- 2.5-7560 - - -
Digitaria sanguinalis
- - - - 0-0
Echinochloa crus-galli
- - - - 0-0
Eclipta prostrata
- - - - 60-90
Oryza sativa
- 867300-867330 - - 3.4-55.1
Pisum sativum
- 18190-18190 - - 31.15-73.77
Setaria viridis
- - - - 0-0
Vigna radiata var. radiata
- 12750 - - 39.26-77.78

Cross References

Resources Reference
ChEMBL CHEMBL2227911
FDA SRS DEP8EV69MY
PubChem 53242358
SureChEMBL SCHEMBL15546253
CONTENTS