Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0048054

Structure

InChI Key BXTSRHKBFMGKFB-UHFFFAOYSA-N
Smiles [Cu++].[O-]N(N=O)C1CCCCC1.[O-]N(N=O)C1CCCCC1
InChI
InChI=1S/C6H12N2O2/c9-7-8(10)6-4-2-1-3-5-6/h6,10H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O2
Molecular Weight 144.09
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.9
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 312600-89-8
NORMAN SUSDAT
PubChem 85031