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

Structure

InChI Key HTQAGAJZBGSZIY-UHFFFAOYSA-N
Smiles O=C(CC#N)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N
InChI
InChI=1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N4O8
Molecular Weight 404.1
AlogP -0.2
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 12.0
Polar Surface Area 200.36
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 178671-69-7
NORMAN SUSDAT
PubChem 6850853
ChemSpider 5254134.0