Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069039

Structure

InChI Key PPOLWSVBCNDIAF-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(cc1)c1c(cccc1)C(=O)OC
InChI
InChI=1S/C16H14O4/c1-19-15(17)12-9-7-11(8-10-12)13-5-3-4-6-14(13)16(18)20-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O4
Molecular Weight 270.09
AlogP 2.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 55676-77-2
NORMAN SUSDAT
PubChem 108748
ChemSpider 97787.0