Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1S8G005MHP
EPA CompTox DTXSID8040272

Structure

InChI Key GCWYXRHXGLFVFE-UHFFFAOYSA-N
Smiles Cc1cc(O)cc(C)c1N
InChI
InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3096-70-6
NORMAN SUSDAT
FDA SRS 1S8G005MHP
PubChem 76543
ChemSpider 69010.0