Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EZ8TY5JSD5
EPA CompTox DTXSID80183845

Structure

InChI Key XBPOBCXHALHJFP-UHFFFAOYSA-N
Smiles CCOC(=O)CCCBr
InChI
InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Br1O2
Molecular Weight 193.99
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2969-81-5
NORMAN SUSDAT
FDA SRS EZ8TY5JSD5
PubChem 76300
ChemSpider 68779.0