Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8029313

Structure

InChI Key SCMSRHIBVBIECI-UHFFFAOYSA-N
Smiles OCCOc1cc(O)c(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C15H14O4/c16-8-9-19-12-6-7-13(14(17)10-12)15(18)11-4-2-1-3-5-11/h1-7,10,16-17H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O4
Molecular Weight 258.09
AlogP 1.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 66.76
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 16909-78-7
NORMAN SUSDAT
PubChem 85638
ChemSpider 77235.0