Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TQZ4VS5TJQ
EPA CompTox DTXSID0059114

Structure

InChI Key GBSUVYGVEQDZPG-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C[NH3+])cc1
InChI
InChI=1S/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 1.76
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 94-98-4
NORMAN SUSDAT
FDA SRS TQZ4VS5TJQ
PubChem 66761
ChemSpider 60127.0