Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60619152

Structure

InChI Key CIZUMWWHWPJAAK-UHFFFAOYSA-N
Smiles Nc1ccc(cc1Cl)C1(c2ccccc2-c2ccccc12)c1ccc(N)c(Cl)c1
InChI
InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18Cl2N2
Molecular Weight 416.08
AlogP 6.52
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.04
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 107934-68-9
NORMAN SUSDAT
PubChem 21872159
ChemSpider 10617744.0