Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 555PXJ3VDV
EPA CompTox DTXSID90241304

Structure

InChI Key NHKAINUQCSTXKV-UHFFFAOYSA-N
Smiles CCN(CC)c1c(Oc2ccc(Cl)cc2)ccc(Cl)c1
InChI
InChI=1S/C16H17Cl2NO/c1-3-19(4-2)15-11-13(18)7-10-16(15)20-14-8-5-12(17)6-9-14/h5-11H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17Cl2N1O1
Molecular Weight 309.07
AlogP 5.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 12.47
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 94248-93-8
NORMAN SUSDAT
FDA SRS 555PXJ3VDV
PubChem 3024162
ChemSpider 2290150.0