Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GYL649Z0HY
EPA CompTox DTXSID0022854

Structure

InChI Key ZIXNZOBDFKSQTC-UHFFFAOYSA-N
Smiles OC1=Nc2ccc(Cl)cc2C2(OCCN2C1)c1ccccc1Cl
InChI
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14Cl2N2O2
Molecular Weight 348.04
AlogP 4.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 45.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 24166-13-0
NORMAN SUSDAT
FDA SRS GYL649Z0HY
PubChem 2816
ChemSpider 2714.0