Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2519R1UGP8
EPA CompTox DTXSID3049417

Structure

InChI Key PEEHTFAAVSWFBL-UHFFFAOYSA-N
Smiles O=C1[N-]C(=O)C=C1.O=C1[N-]C(=O)C=C1
InChI
InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3N1O2
Molecular Weight 97.02
AlogP 0.04
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.66
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 541-59-3
NORMAN SUSDAT
FDA SRS 2519R1UGP8
PubChem 10935
ChemSpider 10471.0