Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QXQ3Q8J8KP
EPA CompTox DTXSID40156550

Structure

InChI Key YPSAQVJMWGDIOA-UHFFFAOYSA-N
Smiles OCNC(=O)NCCNC(=O)NCO
InChI
InChI=1S/C6H14N4O4/c11-3-9-5(13)7-1-2-8-6(14)10-4-12/h11-12H,1-4H2,(H2,7,9,13)(H2,8,10,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14N4O4
Molecular Weight 206.1
AlogP -2.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 129.7
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13043-10-2
NORMAN SUSDAT
FDA SRS QXQ3Q8J8KP
PubChem 83077
ChemSpider 74948.0