Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID901008622

Structure

InChI Key IHHBZEDPSGRLEW-UHFFFAOYSA-N
Smiles O=C(OCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CC
InChI
InChI=1/C18H28O3/c1-8-15(19)21-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O3
Molecular Weight 292.2
AlogP 4.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 89022-83-3
NORMAN SUSDAT
PubChem 16205665