Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0RNR5L79R2
EPA CompTox DTXSID5061530

Structure

InChI Key AHISYUZBWDSPQL-UHFFFAOYSA-N
Smiles Cc1cccc(C=O)n1
InChI
InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O1
Molecular Weight 121.05
AlogP 1.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1122-72-1
NORMAN SUSDAT
FDA SRS 0RNR5L79R2
PubChem 70737
ChemSpider 63902.0