Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 671ZCC5B5M
EPA CompTox DTXSID80234144

Structure

InChI Key LTAICIIOZBYBTN-UHFFFAOYSA-N
Smiles CCOc1ccccc1OC(=O)Oc1ccccc1OCC
InChI
InChI=1S/C17H18O5/c1-3-19-13-9-5-7-11-15(13)21-17(18)22-16-12-8-6-10-14(16)20-4-2/h5-12H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O5
Molecular Weight 302.12
AlogP 4.06
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 53.99
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 85068-49-1
NORMAN SUSDAT
FDA SRS 671ZCC5B5M
PubChem 3020321
ChemSpider 2287247.0