Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CF3F7MAQ35
EPA CompTox DTXSID0059110

Structure

InChI Key XPKFTIYOZUJAGA-UHFFFAOYSA-N
Smiles CCOc1ccc(OCC)c(N)c1
InChI
InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1O2
Molecular Weight 181.11
AlogP 2.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94-85-9
NORMAN SUSDAT
FDA SRS CF3F7MAQ35
PubChem 66756
ChemSpider 60122.0