Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43902K4WXZ
EPA CompTox DTXSID3020968

Structure

InChI Key SUGZATOHBPXTDV-UHFFFAOYNA-N
Smiles CCC(C)[N+](=O)[O-]
InChI
InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9N1O2
Molecular Weight 103.06
AlogP 1.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 600-24-8
NORMAN SUSDAT
FDA SRS 43902K4WXZ
ChemSpider 11256.0