Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070872

Structure

InChI Key VOSPUXNTNRRTKD-UHFFFAOYSA-N
Smiles Clc1cc2c(cc1Cl)C(=O)c1c(C2=O)c(Nc2cc3c(CCCC3)cc2)ccc1Nc1cc2c(CCCC2)cc1
InChI
InChI=1S/C34H28Cl2N2O2/c35-27-17-25-26(18-28(27)36)34(40)32-30(38-24-12-10-20-6-2-4-8-22(20)16-24)14-13-29(31(32)33(25)39)37-23-11-9-19-5-1-3-7-21(19)15-23/h9-18,37-38H,1-8H2

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 67939-47-3
NORMAN SUSDAT
PubChem 106177
ChemSpider 95637.0