Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70953675

Structure

InChI Key SYWQQEVHZPPLNQ-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(Br)C=C1)CCCl
InChI
InChI=1/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8BrClO
Molecular Weight 245.94
AlogP 3.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 31736-73-9
NORMAN SUSDAT
PubChem 95790