PROPANEDIAMIDE, 2-[[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]AZO]-N,N'-BIS(2,3-DICHLOROPHENYL)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070684

Structure

InChI Key UYUMJRLBPXJPGE-UHFFFAOYSA-N
Smiles Clc1c(Cl)c(NC(=O)C(N=Nc2cccc3c2C(=O)c2cccc(NC(=O)c4ccccc4)c2C3=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1
InChI
InChI=1S/C36H21Cl4N5O5/c37-21-12-6-16-25(29(21)39)42-35(49)31(36(50)43-26-17-7-13-22(38)30(26)40)45-44-24-15-5-11-20-28(24)33(47)19-10-4-14-23(27(19)32(20)46)41-34(48)18-8-2-1-3-9-18/h1-17,31H,(H,41,48)(H,42,49)(H,43,50)/b45-44+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H21Cl4N5O5
Molecular Weight 743.03
AlogP 10.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 156.63
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 67837-03-0
NORMAN SUSDAT
PubChem 105754
ChemSpider 88307.0
CONTENTS