Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VM19FN4HHV
EPA CompTox DTXSID50143118

Structure

InChI Key MVKDNXIKAWKCCS-UHFFFAOYSA-N
Smiles Cc1ccc[nH]c1=O
InChI
InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O1
Molecular Weight 109.05
AlogP 1.1
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1003-56-1
NORMAN SUSDAT
FDA SRS VM19FN4HHV
PubChem 70481
ChemSpider 63658.0