N,N'-(9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXOANTHRACENE-1,5-DIYL)BIS(2,5-DICHLOROBENZAMIDE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50952545

Structure

InChI Key XNKIMCFCHIJKFB-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(O)C=2C(=O)C=3C(=CC=C(O)C3C(=O)C12)NC(=O)C4=CC(Cl)=CC=C4Cl)C5=CC(Cl)=CC=C5Cl
InChI
InChI=1/C28H14Cl4N2O6/c29-11-1-3-15(31)13(9-11)27(39)33-17-5-7-19(35)23-21(17)25(37)24-20(36)8-6-18(22(24)26(23)38)34-28(40)14-10-12(30)2-4-16(14)32/h1-10,35-36H,(H,33,39)(H,34,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H14Cl4N2O6
Molecular Weight 613.96
AlogP 7.76
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 139.78
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 30124-48-2
NORMAN SUSDAT
PubChem 121638
CONTENTS