Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3241BIM975
EPA CompTox DTXSID20863316

Structure

InChI Key SIMKGHMLPVDSJE-UHFFFAOYSA-N
Smiles O=C1C(OC)=C(OC1C)C
InChI
InChI=1/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 0.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4077-47-8
NORMAN SUSDAT
FDA SRS 3241BIM975
PubChem 61325