Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G89113PPP5
EPA CompTox DTXSID60865995

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O3
Molecular Weight 146.09
AlogP 0.57
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 40348-72-9
NORMAN SUSDAT
FDA SRS G89113PPP5
PubChem 62908