Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 67S27Y2PKN
EPA CompTox DTXSID90183518

Structure

InChI Key CSLQAXTUGPUBCW-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(Br)C(=O)OCC
InChI
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13Br1O4
Molecular Weight 252.0
AlogP 1.27
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 29263-94-3
NORMAN SUSDAT
FDA SRS 67S27Y2PKN
PubChem 94944
ChemSpider 85666.0