HALOXYFOP-P-METHYL

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Molecule Category Free-form
UNII 7VD796HHTS
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 MFSWTRQUCLNFOM-SECBINFHSA-N
Smiles COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
InChI
InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClF3NO4
Molecular Weight 375.73
AlogP 4.56
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 57.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus tricolor
- - - - 2.1-21.6
Brassica rapa subsp. oleifera
- - - - 17.2-44.4
Cucumis sativus
- - - - 31.5-42.1
Dinebra chinensis
- - - - 100-100
Sorghum bicolor
- - - - 100-100
Triticum aestivum
- - - - 100-100

Cross References

Resources Reference
ChEMBL CHEMBL2286458
FDA SRS 7VD796HHTS
PubChem 13363033
SureChEMBL SCHEMBL54814
ZINC ZINC00900721
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