Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070712

Structure

InChI Key NKPQXGFVCNENAF-UHFFFAOYSA-N
Smiles OCCOCN1C2C(N(COCCO)C1=O)N(COCCO)C(=O)N2COCCO
InChI
InChI=1S/C16H30N4O10/c21-1-5-27-9-17-13-14(19(15(17)25)11-29-7-3-23)20(12-30-8-4-24)16(26)18(13)10-28-6-2-22/h13-14,21-24H,1-12H2/t13-,14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30N4O10
Molecular Weight 438.2
AlogP -3.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 164.94
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67846-63-3
NORMAN SUSDAT
PubChem 105813
ChemSpider 93344.0