Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90913736

Structure

InChI Key ITJDLAGYSXNWNW-UHFFFAOYSA-N
Smiles O=C(OCC1=CC=C(O)C(OC)=C1)OCC
InChI
InChI=1/C11H14O5/c1-3-15-11(13)16-7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5
Molecular Weight 226.08
AlogP 2.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 97692-56-3
NORMAN SUSDAT