Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070822

Structure

InChI Key MKOPRQXPAAQPSE-UHFFFAOYSA-N
Smiles Clc1cc2c(cc1Cl)C(=O)c1c(C2=O)c(Nc2c3CCCCc3ccc2)ccc1Nc1c2CCCCc2ccc1
InChI
InChI=1S/C34H28Cl2N2O2/c35-25-17-23-24(18-26(25)36)34(40)32-30(38-28-14-6-10-20-8-2-4-12-22(20)28)16-15-29(31(32)33(23)39)37-27-13-5-9-19-7-1-3-11-21(19)27/h5-6,9-10,13-18,37-38H,1-4,7-8,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28Cl2N2O2
Molecular Weight 566.15
AlogP 9.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 67906-27-8
NORMAN SUSDAT
PubChem 106073
ChemSpider 93376.0