Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 18XLQ74WTH
EPA CompTox DTXSID3025758

Structure

InChI Key FEYJIFXFOHFGCC-UHFFFAOYSA-N
Smiles CCCCCC[N+](=O)[O-]
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O2
Molecular Weight 131.09
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 43.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 646-14-0
NORMAN SUSDAT
FDA SRS 18XLQ74WTH
PubChem 12589
ChemSpider 12069.0