Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60979102

Structure

InChI Key YQKIPPOWPUMQJF-UHFFFAOYSA-N
Smiles O=C(OCC)CC(O)C1=CC=C(C=C1)C(O)CC(=O)OCC
InChI
InChI=1/C16H22O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8,13-14,17-18H,3-4,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22O6
Molecular Weight 310.14
AlogP 1.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.06
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 63133-89-1
NORMAN SUSDAT
PubChem 112573