Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60206440

Structure

InChI Key KCHBZKXCYRHBDY-UHFFFAOYSA-N
Smiles N#CCCOCCOCCOCCOCCC#N
InChI
InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20N2O4
Molecular Weight 256.14
AlogP 0.88
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 84.5
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 57741-46-5
NORMAN SUSDAT
PubChem 93786
ChemSpider 83116.0