Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TAG5GUF99V
EPA CompTox DTXSID0070784

Structure

InChI Key GAZROXINNVTWDF-UHFFFAOYSA-N
Smiles C=CC(=O)OCCc1nc(CCOC(=O)C=C)nc(CCOC(=O)C=C)n1
InChI
InChI=1S/C18H21N3O6/c1-4-16(22)25-10-7-13-19-14(8-11-26-17(23)5-2)21-15(20-13)9-12-27-18(24)6-3/h4-6H,1-3,7-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O6
Molecular Weight 375.14
AlogP 0.69
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 12.0
Polar Surface Area 117.57
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 67893-00-9
NORMAN SUSDAT
FDA SRS TAG5GUF99V
PubChem 105995
ChemSpider 72780.0