Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867723

Structure

InChI Key WPDTWMWIRBCOSB-UHFFFAOYSA-N
Smiles O=C(OC(C)CCC1=CC=C2OCOC2=C1)C
InChI
InChI=1/C13H16O4/c1-9(17-10(2)14)3-4-11-5-6-12-13(7-11)16-8-15-12/h5-7,9H,3-4,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O4
Molecular Weight 236.1
AlogP 2.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68844-96-2
NORMAN SUSDAT
PubChem 101140