Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10864837

Structure

InChI Key DGHQMSLDUXOQEO-UHFFFAOYSA-N
Smiles O=C(OC(C)CC)C(O)C
InChI
InChI=1/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O3
Molecular Weight 146.09
AlogP 0.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18449-60-0
NORMAN SUSDAT
PubChem 86741