Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60172439

Structure

InChI Key SUQCWYXUPPYMOQ-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(OC(=O)C)ccc1
InChI
InChI=1S/C12H17NO2/c1-4-13(5-2)11-7-6-8-12(9-11)15-10(3)14/h6-9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O2
Molecular Weight 207.13
AlogP 2.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 29.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 18997-95-0
NORMAN SUSDAT
PubChem 87887
ChemSpider 79290.0