Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9799E271ZL
EPA CompTox DTXSID30161193

Structure

InChI Key QXKAEQCGFVTAMN-UHFFFAOYSA-N
Smiles COc1cc(C)cc(c1O)c2cc(C)cc(OC)c2O
InChI
InChI=1S/C16H18O4/c1-9-5-11(15(17)13(7-9)19-3)12-6-10(2)8-14(20-4)16(12)18/h5-8,17-18H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O4
Molecular Weight 274.12
AlogP 3.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.92
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 13990-86-8
NORMAN SUSDAT
FDA SRS 9799E271ZL