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

Structure

InChI Key QACZJJNHOATNHA-UHFFFAOYSA-N
Smiles BrC1=CC=C(OCCOCC)C=C1
InChI
InChI=1/C10H13BrO2/c1-2-12-7-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13BrO2
Molecular Weight 244.01
AlogP 2.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39255-20-4
NORMAN SUSDAT
PubChem 21995844