Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60867292

Structure

InChI Key UZCGMNMYZDLKDA-UHFFFAOYSA-N
Smiles CC(CCOC(Cc1ccccc1)OCCC(C)CCC=C(C)C)CCC=C(C)C
InChI
InChI=1S/C28H46O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-17,25-26,28H,10-11,14-15,18-22H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H46O2
Molecular Weight 414.35
AlogP 8.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 18.46
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67634-04-2
NORMAN SUSDAT
PubChem 106732
ChemSpider 96064.0