Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5GHN91K70Q
EPA CompTox DTXSID6062672

Structure

InChI Key FVZXYJDGVYLMDB-UHFFFAOYSA-N
Smiles OCCCc1ccccn1
InChI
InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 33.12
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2859-68-9
NORMAN SUSDAT
FDA SRS 5GHN91K70Q
PubChem 72922
ChemSpider 65754.0