Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70204735

Structure

InChI Key UUAOMJOZLSTWIP-UHFFFAOYSA-N
Smiles CCCOc1cc(N)c(N)cc1
InChI
InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O1
Molecular Weight 166.11
AlogP 1.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 61.27
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 56190-17-1
NORMAN SUSDAT
PubChem 92054
ChemSpider 83117.0