Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5NK2SPG7WE
EPA CompTox DTXSID40219992

Structure

InChI Key YCENSLDYFDZUMO-UHFFFAOYSA-N
Smiles CCOc1cc(cc(OCC)c1OCC)C(=O)O
InChI
InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O5
Molecular Weight 254.12
AlogP 2.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 64.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 6970-19-0
NORMAN SUSDAT
FDA SRS 5NK2SPG7WE
PubChem 81432
ChemSpider 73476.0