Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ON43942N5P
EPA CompTox DTXSID2024878

Structure

InChI Key ZDBRPNZOTCHLSP-UHFFFAOYSA-N
Smiles OC1(CCCCC1)C#N
InChI
InChI=1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O1
Molecular Weight 125.08
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 931-97-5
NORMAN SUSDAT
FDA SRS ON43942N5P
PubChem 13610
ChemSpider 13021.0