Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8TK4ZYY6MC
EPA CompTox DTXSID3066633

Structure

InChI Key CHDKQNHKDMEASZ-UHFFFAOYSA-N
Smiles C=CC(=O)NC(=O)C=C
InChI
InChI=1S/C6H7NO2/c1-3-5(8)7-6(9)4-2/h3-4H,1-2H2,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2
Molecular Weight 125.05
AlogP 0.84
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 49.66
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20602-80-6
NORMAN SUSDAT
FDA SRS 8TK4ZYY6MC
PubChem 88612
ChemSpider 79950.0