Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 71ARG7SMX7
EPA CompTox DTXSID80203673

Structure

InChI Key VRODDNARFBDTNM-UHFFFAOYSA-N
Smiles ClCCOc1ccc(Br)cc1
InChI
InChI=1S/C8H8BrClO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1Cl1O1
Molecular Weight 233.94
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55162-34-0
NORMAN SUSDAT
FDA SRS 71ARG7SMX7
PubChem 108680
ChemSpider 97722.0