Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TQT8YK55HT
EPA CompTox DTXSID80193464

Structure

InChI Key ZEYSHALLPAKUHG-UHFFFAOYSA-N
Smiles COC1CCNCC1
InChI
InChI=1S/C6H13NO/c1-8-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1O1
Molecular Weight 115.1
AlogP 0.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 21.26
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4045-24-3
NORMAN SUSDAT
FDA SRS TQT8YK55HT
PubChem 77666
ChemSpider 70068.0