Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID001001829

Structure

InChI Key DQCZXRSORTVWEK-UHFFFAOYSA-N
Smiles O=C(OCC)CC1=CC=C(OCC)C(OC)=C1
InChI
InChI=1/C13H18O4/c1-4-16-11-7-6-10(8-12(11)15-3)9-13(14)17-5-2/h6-8H,4-5,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O4
Molecular Weight 238.12
AlogP 2.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 81187-23-7
NORMAN SUSDAT
PubChem 3018992