Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80571627

Structure

InChI Key SGJZXXPWUDGJSV-UHFFFAOYSA-N
Smiles CC(C)(C1=CC=C(O)C=C1)C1=CC(=C(O)C=C1O)C(C)(C)C1=CC=C(O)C=C1
InChI
InChI=1S/C24H26O4/c1-23(2,15-5-9-17(25)10-6-15)19-13-20(22(28)14-21(19)27)24(3,4)16-7-11-18(26)12-8-16/h5-14,25-28H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26O4
Molecular Weight 378.18
AlogP 5.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 80.92
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 147504-92-5
NORMAN SUSDAT
PubChem 15332688
ChemSpider 10645579.0