Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067361

Structure

InChI Key GLLYQJVICPAIGW-UHFFFAOYSA-N
Smiles Nc1c(OCCOC(=O)Oc2ccccc2)cc(O)c2C(=O)c3ccccc3C(=O)c12
InChI
InChI=1S/C23H17NO7/c24-20-17(29-10-11-30-23(28)31-13-6-2-1-3-7-13)12-16(25)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h1-9,12,25H,10-11,24H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17N1O7
Molecular Weight 419.1
AlogP 3.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 125.15
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 28173-59-3
NORMAN SUSDAT
PubChem 119885
ChemSpider 107041.0