Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K43273G1CW
EPA CompTox DTXSID00868622

Structure

InChI Key PSVDIHULUCLEJE-UHFFFAOYSA-N
Smiles COc1ccccc1OC2(C)OC(=O)c3ccccc3O2
InChI
InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O5
Molecular Weight 286.08
AlogP 3.0
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 53.99
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 81674-79-5
NORMAN SUSDAT
FDA SRS K43273G1CW