Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20231753

Structure

InChI Key TUIUTESNLKHOHQ-UHFFFAOYSA-N
Smiles CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H13N3O5/c1-2-3-4-7(8(10)11)5-6-14-9(12)13/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N3O5
Molecular Weight 207.09
AlogP 0.49
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 98.75
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 82486-82-6
NORMAN SUSDAT
PubChem 150000
ChemSpider 132225.0