General Characteristics
2D structure
NatID 416
Common Name 2-(4-bromophenyl)-2-oxoethyl benzoate,P-Bromophenacyl Benzoate
Molecular Formula C15H11BrO3
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 317.989 g/mol
Other names

 

Representations
Smiles O=C(COC(=O)c1ccccc1)c1ccc(Br)cc1
Inchi InChI=1S/C15H11BrO3/c16-13-8-6-11(7-9-13)14(17)10-19-15(18)12-4-2-1-3-5-12/h1-9H,10H2
Inchi Key VTEGMTYLKZOVGZ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.49
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 19
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9935 Aspergillus parasiticus No High Cartagena, E., Marcinkevicius, K., Luciardi, C., Rodríguez, G., Bardón, A., & Arena, M. E. (2014). Activity of a novel compound produced by Aspergillus parasiticus in the presence of red flour beetle Tribolium castaneum against Pseudomonas aeruginosa and coleopteran insects. Journal of Pest Science, 87(3), 521–530. https://doi.org/10.1007/s10340-014-0559-5

 

Bioassay ID NPASS ID Target Activity type Activity