Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8DGQ1B38R5
EPA CompTox DTXSID30170028

Structure

InChI Key IMLAIXAZMVDRGA-UHFFFAOYSA-N
Smiles [NH3+]CCOc1ccccc1
InChI
InChI=1S/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 35.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1758-46-9
NORMAN SUSDAT
FDA SRS 8DGQ1B38R5
PubChem 15651
ChemSpider 14886.0