Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885658

Structure

InChI Key CTTOYDHUFQNBDZ-UHFFFAOYSA-N
Smiles O=C(OCC)C(OC)=C
InChI
InChI=1/C6H10O3/c1-4-9-6(7)5(2)8-3/h2,4H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O3
Molecular Weight 130.06
AlogP 0.71
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 36997-05-4
NORMAN SUSDAT
PubChem 169844