Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068235

Structure

InChI Key GLVDLLVMSDGVDA-UHFFFAOYSA-N
Smiles CCOC(=O)OCCOc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1N
InChI
InChI=1S/C19H17NO7/c1-2-25-19(24)27-8-7-26-13-9-12(21)14-15(16(13)20)18(23)11-6-4-3-5-10(11)17(14)22/h3-6,9,21H,2,7-8,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N1O7
Molecular Weight 371.1
AlogP 2.3
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 125.15
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 40530-60-7
NORMAN SUSDAT
PubChem 162415
ChemSpider 142604.0