Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50177397

Structure

InChI Key CGNVHKVTWSUAJF-UHFFFAOYSA-N
Smiles O=C(OCCOc1ccccc1)OCCOc1ccccc1
InChI
InChI=1S/C17H18O5/c18-17(21-13-11-19-15-7-3-1-4-8-15)22-14-12-20-16-9-5-2-6-10-16/h1-10H,11-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O5
Molecular Weight 302.12
AlogP 3.3
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 53.99
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 22855-36-3
NORMAN SUSDAT
PubChem 89865
ChemSpider 81118.0