Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R9R0B2849P
EPA CompTox DTXSID6060763

Structure

InChI Key QCIFLGSATTWUQJ-UHFFFAOYSA-N
Smiles CNc1ccc(C)cc1
InChI
InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1
Molecular Weight 121.09
AlogP 2.04
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 623-08-5
NORMAN SUSDAT
FDA SRS R9R0B2849P
PubChem 12165
ChemSpider 11665.0