General Characteristics
| 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 |
|---|---|---|---|---|
| Loading... | ||||