Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G41PJ47D1I
EPA CompTox DTXSID1029207

Structure

InChI Key CFZKDDTWZYUZKS-UHFFFAOYSA-N
Smiles Cc1[n+]([O-])cccc1
InChI
InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/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 931-19-1
NORMAN SUSDAT
FDA SRS G41PJ47D1I
PubChem 13602
ChemSpider 13013.0