CLODINAFOP


Molecule Category	Free-form
UNII	I5VL6U0SD8
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YUIKUTLBPMDDNQ-MRVPVSSYSA-N
Smiles	C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O
InChI	InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H11ClFNO4
Molecular Weight	311.69
AlogP	3.6
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	68.65
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as wheat yield at 60 g/ha applied at 35 days after sowing through sprayer measured 95 days after sowing (Rvb = 3.05 t/ha)	Phalaris minor	5.42 tons/ha
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as weed dry weight at 60 g/ha applied at 35 days after sowing through sprayer measured 95 days after sowing (Rvb = 213.0 g/m2)	Phalaris minor	0.6 g/m2
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as wheat yield at 60 g/ha applied at 32 to 35 days after sowing through sprayer (Rvb = 3.41 t/ha)	Phalaris minor	6.01 tons/ha
Herbicidal activity against Lepidium didymum infested wheat field assessed as weed dry weight at 60 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2)	Lepidium didymum	38.3 g/m2
Herbicidal activity against Melilotus albus infested wheat field assessed as weed dry weight at 60 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2)	Melilotus albus	38.3 g/m2
Herbicidal activity against Medicago polymorpha infested wheat field assessed as weed dry weight at 60 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2)	Medicago polymorpha	38.3 g/m2
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as weed dry weight at 60 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2)	Phalaris minor	0.6 g/m2

Cross References

Resources	Reference
ChEMBL	CHEMBL2251592
FDA SRS	I5VL6U0SD8
PubChem	5483847
SureChEMBL	SCHEMBL21389

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).