Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30181735

Structure

InChI Key BMGSGGYIUOQZBZ-UHFFFAOYSA-N
Smiles Oc1cc(ccc1)N1CCOCC1
InChI
InChI=1S/C10H13NO2/c12-10-3-1-2-9(8-10)11-4-6-13-7-5-11/h1-3,8,12H,4-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O2
Molecular Weight 179.09
AlogP 1.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.7
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 27292-49-5
NORMAN SUSDAT
PubChem 141343
ChemSpider 124684.0