Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20195220

Structure

InChI Key PCPFVKJXSNDOBF-UHFFFAOYSA-N
Smiles Brc1cccc2c1occ2c1ccccc1
InChI
InChI=1S/C14H9BrO/c15-13-8-4-7-11-12(9-16-14(11)13)10-5-2-1-3-6-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Br1O1
Molecular Weight 271.98
AlogP 4.86
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 13.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 42434-89-9
NORMAN SUSDAT
PubChem 3016355
ChemSpider 2284311.0