Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V596547ZKE
EPA CompTox DTXSID40200244

Structure

InChI Key ZZMRPOAHZITKBV-UHFFFAOYSA-N
Smiles NC1=CC(=O)CCC1
InChI
InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O1
Molecular Weight 111.07
AlogP 0.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 43.09
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5220-49-5
NORMAN SUSDAT
FDA SRS V596547ZKE
PubChem 78892
ChemSpider 71227.0