Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0G0NNM04DT
EPA CompTox DTXSID60196892

Structure

InChI Key JJHVYGVVMBYCMQ-UHFFFAOYSA-N
Smiles O=C1C=C(C=C(O)N1)C
InChI
InChI=1/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7NO2
Molecular Weight 125.05
AlogP 0.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 53.35
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4664-16-8
NORMAN SUSDAT
FDA SRS 0G0NNM04DT
PubChem 78395