Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60887238

Structure

InChI Key DOOYDTPWMJXOPI-UHFFFAOYSA-N
Smiles BrC(C)(C)C(OC)CCCC(C)CO
InChI
InChI=1/C11H23BrO2/c1-9(8-13)6-5-7-10(14-4)11(2,3)12/h9-10,13H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H23BrO2
Molecular Weight 266.09
AlogP 2.97
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 29.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68527-73-1
NORMAN SUSDAT
PubChem 109454