Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P8326EZ31P
EPA CompTox DTXSID10174307

Structure

InChI Key LYUQWQRTDLVQGA-UHFFFAOYSA-N
Smiles NCCCc1ccccc1
InChI
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1
Molecular Weight 135.1
AlogP 1.58
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2038-57-5
NORMAN SUSDAT
FDA SRS P8326EZ31P
PubChem 16259
ChemSpider 15427.0