Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00932832

Structure

InChI Key YHXNHYKKDRMEEH-UHFFFAOYSA-N
Smiles OCCOCC(O)CO
InChI
InChI=1/C5H12O4/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12O4
Molecular Weight 136.07
AlogP -1.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 69.92
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14641-24-8
NORMAN SUSDAT
PubChem 85759