Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U92V346W7G
EPA CompTox DTXSID2064363

Structure

InChI Key IXKRLNGTKXUSEI-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(C)c(cc1)N=O
InChI
InChI=1S/C11H16N2O/c1-4-13(5-2)10-6-7-11(12-14)9(3)8-10/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N2O1
Molecular Weight 192.13
AlogP 3.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 32.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6442-10-0
NORMAN SUSDAT
FDA SRS U92V346W7G
PubChem 80921
ChemSpider 73026.0