Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JCC98TEZ4Y
EPA CompTox DTXSID20986110

Structure

InChI Key LEWBSVBRCPCEKV-UHFFFAOYSA-N
Smiles BrC1=CC=CC(=C1)C(OC)OC
InChI
InChI=1/C9H11BrO2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h3-6,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11BrO2
Molecular Weight 229.99
AlogP 2.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67073-72-7
NORMAN SUSDAT
FDA SRS JCC98TEZ4Y
PubChem 105395