Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068997

Structure

InChI Key KUNUTDVIDIBBOU-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(COC(=O)c2ccc(C)cc2)cc1
InChI
InChI=1S/C17H16O4/c1-12-3-7-15(8-4-12)17(19)21-11-13-5-9-14(10-6-13)16(18)20-2/h3-10H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16O4
Molecular Weight 284.1
AlogP 3.14
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 55044-52-5
NORMAN SUSDAT
PubChem 108658
ChemSpider 97703.0