Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NY2FPS5DTU
EPA CompTox DTXSID5068998

Structure

InChI Key BBUAXVLPFRRBQR-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1)N1CCOCC1
InChI
InChI=1S/C10H13ClN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1N2O1
Molecular Weight 212.07
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.49
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 55048-24-3
NORMAN SUSDAT
FDA SRS NY2FPS5DTU
PubChem 108661
ChemSpider 97706.0