Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6X80438640
EPA CompTox DTXSID0021709

Structure

InChI Key KXDAEFPNCMNJSK-UHFFFAOYSA-N
Smiles NC(=O)c1ccccc1
InChI
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O1
Molecular Weight 121.05
AlogP 1.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.08
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 55-21-0
NORMAN SUSDAT
FDA SRS 6X80438640
PubChem 2331
ChemSpider 2241.0