Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00408926

Structure

InChI Key SIWXCJHUZAEIAE-UHFFFAOYSA-N
Smiles O=C1COCCN1c1ccccc1
InChI
InChI=1S/C10H11NO2/c12-10-8-13-7-6-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 1.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.54
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 29518-11-4
NORMAN SUSDAT
PubChem 5153080
ChemSpider 4326205.0