Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJK9DW9TSC
EPA CompTox DTXSID40196698

Structure

InChI Key QWHNMIXUSPUHGO-UHFFFAOYSA-N
Smiles CC(=O)CCC(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C7H13NO3/c1-6(9)4-5-7(2,3)8(10)11/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1O3
Molecular Weight 159.09
AlogP 1.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 60.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4604-49-3
NORMAN SUSDAT
FDA SRS XJK9DW9TSC
PubChem 78349
ChemSpider 70719.0