Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50594924

Structure

InChI Key NJCYMDOCYOTTMU-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(Cc2cc(C)cc(c2O)C(C)(C)C)cc(C)cc1C(C)(C)C
InChI
InChI=1S/C25H34O3/c1-15-10-18(22(27)20(12-15)24(4,5)6)14-19-11-16(2)13-21(25(7,8)9)23(19)28-17(3)26/h10-13,27H,14H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34O3
Molecular Weight 382.25
AlogP 6.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 41620-33-1
NORMAN SUSDAT
PubChem 18539736