Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10214095

Structure

InChI Key LATIKUXXNBZQFO-UHFFFAOYSA-N
Smiles COC(C)(C)OC(=O)CBr
InChI
InChI=1S/C6H11BrO3/c1-6(2,9-3)10-5(8)4-7/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Br1O3
Molecular Weight 209.99
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 64046-67-9
NORMAN SUSDAT
PubChem 46658
ChemSpider 42458.0