Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90993518

Structure

InChI Key XCUKPLKWHIBYLO-UHFFFAOYSA-N
Smiles OCCC(C)C(O)CO
InChI
InChI=1/C6H14O3/c1-5(2-3-7)6(9)4-8/h5-9H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O3
Molecular Weight 134.09
AlogP -0.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 60.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 72692-98-9
NORMAN SUSDAT
PubChem 3018356