Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AG6TP2H7HL
EPA CompTox DTXSID50163417

Structure

InChI Key AFRWBGJRWRHQOV-UHFFFAOYSA-N
Smiles CCOC(=O)CCCCBr
InChI
InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1O2
Molecular Weight 208.01
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14660-52-7
NORMAN SUSDAT
FDA SRS AG6TP2H7HL
PubChem 84580
ChemSpider 76301.0