Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20598015

Structure

InChI Key BGWYAZUHYJKMEJ-UHFFFAOYSA-N
Smiles CCC(=O)OC(Br)C(C)C
InChI
InChI=1S/C7H13BrO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1O2
Molecular Weight 208.01
AlogP 2.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 158894-67-8
NORMAN SUSDAT
PubChem 19094335
ChemSpider 14334104.0