Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80939602

Structure

InChI Key LSELIYBTFJVUSX-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)C2C3C=CC(C3)C2C(=O)OCC4OC4
InChI
InChI=1/C15H18O6/c16-14(20-6-10-4-18-10)12-8-1-2-9(3-8)13(12)15(17)21-7-11-5-19-11/h1-2,8-13H,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O6
Molecular Weight 294.11
AlogP 0.31
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.66
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 18266-33-6
NORMAN SUSDAT
PubChem 86693