Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5073664

Structure

InChI Key DFDAEJDUOXMUQR-UHFFFAOYSA-N
Smiles CCC(C)(CC)c1cc(N)on1
InChI
InChI=1S/C9H16N2O/c1-4-9(3,5-2)7-6-8(10)12-11-7/h6H,4-5,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16N2O1
Molecular Weight 168.13
AlogP 2.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 82560-06-3
NORMAN SUSDAT
PubChem 92402
ChemSpider 83424.0