Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90144846

Structure

InChI Key CZGOECYPTLSLNI-UHFFFAOYSA-N
Smiles CC(=O)CCCCBr
InChI
InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Br1O1
Molecular Weight 178.0
AlogP 2.14
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 10226-29-6
NORMAN SUSDAT
PubChem 25061
ChemSpider 23424.0