Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70166440

Structure

InChI Key FSWNRRSWFBXQCL-UHFFFAOYSA-N
Smiles OCc1cccc(Br)c1
InChI
InChI=1S/C7H7BrO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O1
Molecular Weight 185.97
AlogP 1.94
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15852-73-0
NORMAN SUSDAT
PubChem 85141
ChemSpider 69122.0