MECOPROP-P


UNII	R049359JHL
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	WNTGYJSOUMFZEP-ZETCQYMHSA-N
Smiles	C[C@H](Oc1ccc(Cl)cc1C)C(=O)O
InChI	InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H11ClO3
Molecular Weight	214.65
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Inhibition of Stellaria media protoporphyinogen oxidase assessed as herbicidal activity at 100 g/ha measured after 1 days after treatment under greenhouse by time-course analysis	Stellaria media	None
Herbicidal activity against Veronica hederaefolia assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Veronica hederifolia	300.0 gAi/ha
Herbicidal activity against Viola arvensis assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Viola arvensis	1000.0 gAi/ha
Herbicidal activity against Stellaria media assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Stellaria media	100.0 gAi/ha
Herbicidal activity against Tripleurospermum maritimum subsp. inodorum assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Tripleurospermum maritimum subsp. inodorum	1000.0 gAi/ha
Herbicidal activity against Galium aparine assessed as killing measured after 21 days after treatment by post-emergence herbicidal activity assay	Galium aparine	300.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2287189
FDA SRS	R049359JHL
PubChem	85445
SureChEMBL	SCHEMBL572351

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).