Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7QLF7QC2Z7
EPA CompTox DTXSID00196992

Structure

InChI Key GXCJLVVUIVSLOQ-UHFFFAOYSA-N
Smiles CCCC1=NCCO1
InChI
InChI=1S/C6H11NO/c1-2-3-6-7-4-5-8-6/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1O1
Molecular Weight 113.08
AlogP 1.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 21.59
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4694-80-8
NORMAN SUSDAT
FDA SRS 7QLF7QC2Z7
PubChem 78418
ChemSpider 70787.0