Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90932124

Structure

InChI Key CGARGJZZBOHMIZ-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(OC2=CC=C(C=C2)C(=O)OC)C=C1
InChI
InChI=1/C16H14O5/c1-19-15(17)11-3-7-13(8-4-11)21-14-9-5-12(6-10-14)16(18)20-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O5
Molecular Weight 286.08
AlogP 3.05
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 14387-30-5
NORMAN SUSDAT
PubChem 84405