Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3042346

Structure

InChI Key ZAXXZBQODQDCOW-UHFFFAOYSA-N
Smiles O=C(OC(OC)CC)C
InChI
InChI=1/C6H12O3/c1-4-6(8-3)9-5(2)7/h6H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP 0.93
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 84540-57-8
NORMAN SUSDAT
PubChem 3033863