Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10858791

Structure

InChI Key GWHZXOQHXAXFQK-UHFFFAOYSA-N
Smiles CC(O)C(C)OC(C)C(C)O
InChI
InChI=1/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O3
Molecular Weight 162.13
AlogP 0.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 54305-61-2
NORMAN SUSDAT