Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J8WEF5G9W6
EPA CompTox DTXSID7074533

Structure

InChI Key FLCWYEUDIOQXEB-UHFFFAOYSA-N
Smiles O=Cc1ccc(cc1)N1CCOCC1
InChI
InChI=1S/C11H13NO2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O2
Molecular Weight 191.09
AlogP 1.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 29.54
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1468-28-6
NORMAN SUSDAT
FDA SRS J8WEF5G9W6
PubChem 15114
ChemSpider 14386.0