Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QIY3009LEH
EPA CompTox DTXSID8061393

Structure

InChI Key IWYYIZOHWPCALJ-UHFFFAOYSA-N
Smiles Cc1cc[n+]([O-])cc1
InChI
InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O1
Molecular Weight 109.05
AlogP 0.63
Hydrogen Bond Acceptor 1.0
Polar Surface Area 26.94
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1003-67-4
NORMAN SUSDAT
FDA SRS QIY3009LEH
PubChem 13857
ChemSpider 13257.0