Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069814

Structure

InChI Key TYNLQYBEUUCCGJ-UHFFFAOYSA-N
Smiles COC(OC)C(Br)C(OC)OC
InChI
InChI=1S/C7H15BrO4/c1-9-6(10-2)5(8)7(11-3)12-4/h5-7H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15Br1O4
Molecular Weight 242.02
AlogP 0.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 36.92
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 63331-67-9
NORMAN SUSDAT
PubChem 113178
ChemSpider 101436.0