Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80398013

Structure

InChI Key VGJRHUPDMVWBFM-UHFFFAOYSA-N
Smiles OCC(O)COc1ccc(Cc2ccc(OCC(O)CO)cc2)cc1
InChI
InChI=1S/C19H24O6/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,20-23H,9-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24O6
Molecular Weight 348.16
AlogP 0.74
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 99.38
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 72406-26-9
NORMAN SUSDAT
PubChem 3928015
ChemSpider 3150135.0