5-BROMO-2-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)BENZOIC ACID


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	VBQMYESVCNAXKQ-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)O)n1
InChI	InChI=1S/C13H11BrN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H11BrN2O5
Molecular Weight	355.14
AlogP	3.56
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	90.77
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Pre-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 25 g a.i/10 a	Cyperus iria	None
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 25 g a.i/10 a	Chenopodium album	None
Pre-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 25 g a.i/10 a	Amaranthus retroflexus	None
Pre-emergence herbicidal activity against Persicaria nodosa assessed as growth inhibition at 25 g a.i/10 a	Persicaria nodosa	None
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 25 g a.i/10 a	Digitaria sanguinalis	None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 25 g a.i/10 a	Echinochloa crus-galli	None
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Cyperus iria	None
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Chenopodium album	None
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Amaranthus retroflexus	None
Post-emergence herbicidal activity against Persicaria nodosa assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Persicaria nodosa	None
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Digitaria sanguinalis	None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray	Echinochloa crus-galli	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2289337
PubChem	15611936

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).