Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UMB9SBP2LF
EPA CompTox DTXSID30149956

Structure

InChI Key BOFAIBPJCWFJFT-UHFFFAOYSA-N
Smiles COc1cc[n+]([O-])cc1
InChI
InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2
Molecular Weight 125.05
AlogP 0.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.17
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1122-96-9
NORMAN SUSDAT
FDA SRS UMB9SBP2LF
PubChem 70743
ChemSpider 62489.0