Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZC5Q9YY23G
EPA CompTox DTXSID901278627

Structure

InChI Key ZGXHUGQEDPPKGZ-UHFFFAOYSA-N
Smiles CCC(C)(C)N=NC(C)(C)CC
InChI
InChI=1S/C10H22N2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H22N2
Molecular Weight 170.18
AlogP 3.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 24.72
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 96259-07-3
NORMAN SUSDAT
FDA SRS ZC5Q9YY23G
PubChem 88201
ChemSpider 21160656.0