Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R629BV644S
EPA CompTox DTXSID2069311

Structure

InChI Key CAEPSWSOZBVDEO-UHFFFAOYSA-N
Smiles CCNCCCC(=O)C
InChI
InChI=1S/C7H15NO/c1-3-8-6-4-5-7(2)9/h8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15N1O1
Molecular Weight 129.12
AlogP 0.97
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 29.1
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 59127-80-9
NORMAN SUSDAT
FDA SRS R629BV644S
PubChem 100963
ChemSpider 91216.0