Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1418BR6T2H
EPA CompTox DTXSID8026309

Structure

InChI Key MKARNSWMMBGSHX-UHFFFAOYSA-N
Smiles Cc1cc(C)cc(N)c1
InChI
InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 1.89
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 108-69-0
NORMAN SUSDAT
FDA SRS 1418BR6T2H
PubChem 7949
ChemSpider 21106578.0