Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QW35U2YA53
EPA CompTox DTXSID20188758

Structure

InChI Key QKRGVQSQFKCZEC-UHFFFAOYSA-N
Smiles CCOc1cc(N)c(OCC)cc1Cl
InChI
InChI=1S/C10H14ClNO2/c1-3-13-9-6-8(12)10(14-4-2)5-7(9)11/h5-6H,3-4,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14Cl1N1O2
Molecular Weight 215.07
AlogP 2.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35271-60-4
NORMAN SUSDAT
FDA SRS QW35U2YA53
PubChem 3015752
ChemSpider 2283823.0