Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 46X4C9TILS
EPA CompTox DTXSID10163559

Structure

InChI Key NFABMCCMPXXBFY-UHFFFAOYSA-N
Smiles CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC;CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.O[P](O)(O)=O
InChI
InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N1O4
Molecular Weight 367.18
AlogP 4.56
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 49.81
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 147-27-3
NORMAN SUSDAT
FDA SRS 46X4C9TILS