Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20983947

Structure

InChI Key HZEDXSOUEKTFMT-UHFFFAOYSA-N
Smiles O=CC1=CC(OC)=C(OCCOC)C(OC)=C1
InChI
InChI=1/C12H16O5/c1-14-4-5-17-12-10(15-2)6-9(8-13)7-11(12)16-3/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O5
Molecular Weight 240.1
AlogP 1.54
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 53.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 65321-43-9
NORMAN SUSDAT
PubChem 3017594