Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30866010

Structure

InChI Key JNUMSHAQCAUPTM-UHFFFAOYSA-N
Smiles O=C1N(C(=O)C2C1C3CC2C(Br)C3Br)C=4C=CC=CC4
InChI
InChI=1/C15H13Br2NO2/c16-12-8-6-9(13(12)17)11-10(8)14(19)18(15(11)20)7-4-2-1-3-5-7/h1-5,8-13H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Br2NO2
Molecular Weight 396.93
AlogP 2.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 40703-79-5
NORMAN SUSDAT
PubChem 93224