Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BR2Z22465M
EPA CompTox DTXSID0046569

Structure

InChI Key LQYJAVWWKTWWKN-UHFFFAOYSA-N
Smiles OCC1=C[NH++]([O-])C=C[CH-]1
InChI
InChI=1S/C6H8NO2/c8-5-6-2-1-3-7(9)4-6/h1,3-4,8H,2,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O2
Molecular Weight 126.06
AlogP 0.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6968-72-5
NORMAN SUSDAT
FDA SRS BR2Z22465M
PubChem 71668
ChemSpider 64725.0