Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40982790

Structure

InChI Key FLFLSQGRBROAPA-UHFFFAOYSA-N
Smiles O=C(O)C(C)(C)COC
InChI
InChI=1/C6H12O3/c1-6(2,4-9-3)5(7)8/h4H2,1-3H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP 0.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 64241-78-7
NORMAN SUSDAT
PubChem 3017506