Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10240672

Structure

InChI Key WDFFBKCRZJATND-UHFFFAOYSA-N
Smiles CCOC(=O)CC1(CBr)OCCO1
InChI
InChI=1S/C8H13BrO4/c1-2-11-7(10)5-8(6-9)12-3-4-13-8/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13Br1O4
Molecular Weight 252.0
AlogP 1.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94133-61-6
NORMAN SUSDAT
PubChem 594521
ChemSpider 516827.0