Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60980455

Structure

InChI Key FZGZDDRZAZBANV-UHFFFAOYSA-N
Smiles BrC1=CC=C(OCC(O)CO)C=C1
InChI
InChI=1/C9H11BrO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11BrO3
Molecular Weight 245.99
AlogP 1.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 63834-59-3
NORMAN SUSDAT
PubChem 113926