Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90960341

Structure

InChI Key OBRRYUZUDKVCOO-UHFFFAOYSA-N
Smiles O=C(OC1CC2OC(=O)CC2C1CO)C=3C=CC=CC3
InChI
InChI=1/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16O5
Molecular Weight 276.1
AlogP 1.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.83
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 39746-00-4
NORMAN SUSDAT
PubChem 3349163