Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00935904

Structure

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

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 3.0
Polar Surface Area 60.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15833-80-4
NORMAN SUSDAT
PubChem 85914