BROMETHALIN


UNII	GM59MTH1FS
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	USMZPYXTVKAYST-UHFFFAOYSA-N
Smiles	CN(c1c(Br)cc(Br)cc1Br)c2c(cc(cc2C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H7Br3F3N3O4
Molecular Weight	577.93
AlogP	6.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	94.88
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean duration to death using 0.01% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	14.0 day
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as proportion of bait consumed using 0.01% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	0.21 %
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as mean bait consumed using 0.01% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	25.58 g
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent body weight using 0.01% compound blocks bait by 7 day multiple-choice feeding trail method (Rvb = 1.44 kg)	Cricetomys gambianus	1.55 Kg
Rodenticidal activity against invasive Cricetomys gambianus (Gambian giant pouched rat) assessed as rodent mortality using 0.01% compound blocks bait by 7 day multiple-choice feeding trail method	Cricetomys gambianus	20.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1901818
FDA SRS	GM59MTH1FS
PubChem	44465
SureChEMBL	SCHEMBL434574

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).