BROMOPROPYLATE

/static/temp/default.svg

Search structure


UNII	3U468ZM257
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	FOANIXZHAMJWOI-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2
InChI	InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H16Br2O3
Molecular Weight	428.12
AlogP	4.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 500 mg a.i./l, po administered through pollen for 11 weeks measured once a week for 11 weeks	Bombus terrestris	50.0 %
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 500 mg a.i./l, po administered through sugar water for 11 weeks measured once a week for 11 weeks relative to control	Bombus terrestris	None
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 500 mg a.i./l applied on the dorsal thorax for 11 weeks measured once a week for 11 weeks relative to control	Bombus terrestris	None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 500 mg a.i./l, po administered through pollen for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 500 mg a.i./l, po administered through sugar water for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	25.0 %
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 500 mg a.i./l applied on the dorsal thorax for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	25.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1867780
FDA SRS	3U468ZM257
PubChem	28936
SureChEMBL	SCHEMBL73839
ZINC	ZINC02017393

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).