Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801005875

Structure

InChI Key GIIVIXMJDFNNQY-UHFFFAOYSA-N
Smiles O=C1C(OC)=C(OC1CC)C
InChI
InChI=1/C8H12O3/c1-4-6-7(9)8(10-3)5(2)11-6/h6H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O3
Molecular Weight 156.08
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 85391-93-1
NORMAN SUSDAT
PubChem 3020659