Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9UDE6RUH68
EPA CompTox DTXSID10181793

Structure

InChI Key OFLSKXBALZCMCX-UHFFFAOYSA-N
Smiles CCCCOc1ccccn1
InChI
InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O1
Molecular Weight 151.1
AlogP 2.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 22.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 27361-16-6
NORMAN SUSDAT
FDA SRS 9UDE6RUH68
PubChem 95701
ChemSpider 86390.0