Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20345001

Structure

InChI Key LNNVNAOXLAULPK-UHFFFAOYSA-N
Smiles CC(C)(C)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
InChI
InChI=1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O5
Molecular Weight 324.19
AlogP 2.81
Hydrogen Bond Acceptor 5.0
Polar Surface Area 46.15
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 15196-73-3
NORMAN SUSDAT
PubChem 601053
ChemSpider 522529.0