Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 20T2M875LO
EPA CompTox DTXSID3032622

Structure

InChI Key KGVPNLBXJKTABS-UHFFFAOYSA-N
Smiles Cc1cc(=O)[nH]o1
InChI
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N1O2
Molecular Weight 99.03
AlogP 0.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.26
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 10004-44-1
NORMAN SUSDAT
FDA SRS 20T2M875LO
PubChem 24781
ChemSpider 23167.0