N,N'-(2,5-DICHLORO-1,4-PHENYLENE)BIS[2-[[2-(4-CHLOROPHENYL)-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOL-4-YL]AZO]-3-OXOBUTYRAMIDE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886231

Structure

InChI Key UOTFJEWCBHQGPW-UHFFFAOYSA-N
Smiles O=C(NC1=CC(Cl)=C(C=C1Cl)NC(=O)C(N=NC2=CC=CC=3C(=O)N(C(=O)C23)C4=CC=C(Cl)C=C4)C(=O)C)C(N=NC5=CC=CC=6C(=O)N(C(=O)C56)C7=CC=C(Cl)C=C7)C(=O)C
InChI
InChI=1/C42H26Cl4N8O8/c1-19(55)35(51-49-29-7-3-5-25-33(29)41(61)53(39(25)59)23-13-9-21(43)10-14-23)37(57)47-31-17-28(46)32(18-27(31)45)48-38(58)36(20(2)56)52-50-30-8-4-6-26-34(30)42(62)54(40(26)60)24-15-11-22(44)12-16-24/h3-18,35-36H,1-2H3,(H,47,57)(H,48,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H26Cl4N8O8
Molecular Weight 910.06
AlogP 9.26
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 216.54
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 57532-29-3
NORMAN SUSDAT
PubChem 171595
CONTENTS