Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00204506

Structure

InChI Key MKNQNPYGAQGARI-UHFFFAOYSA-N
Smiles Oc1ccc(CBr)cc1
InChI
InChI=1S/C7H7BrO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O1
Molecular Weight 185.97
AlogP 2.29
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 55909-73-4
NORMAN SUSDAT
PubChem 41663
ChemSpider 38021.0