Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DFW5HG9UJC
EPA CompTox DTXSID50189995

Structure

InChI Key QXIBJIXBYGNLRE-UHFFFAOYSA-N
Smiles CCOC(=O)Oc1ccc(Oc2cc(O)c3C(=O)c4c(cccc4)C(=O)c3c2N)cc1
InChI
InChI=1S/C23H17NO7/c1-2-29-23(28)31-13-9-7-12(8-10-13)30-17-11-16(25)18-19(20(17)24)22(27)15-6-4-3-5-14(15)21(18)26/h3-11,25H,2,24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17N1O7
Molecular Weight 419.1
AlogP 4.08
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 125.15
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 36490-27-4
NORMAN SUSDAT
FDA SRS DFW5HG9UJC
PubChem 118988
ChemSpider 106324.0