N-(5-((4-CHLORO-6-((9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10223369

Structure

InChI Key KLZXJKYQYQZHKA-UHFFFAOYSA-N
Smiles Clc1nc(Nc2cccc3c2C(=O)c2c(c(NC(=O)c4ccccc4)ccc2)C3=O)nc(Nc2cccc3c2C(=O)c2c(cccc2)C3=O)n1
InChI
InChI=1S/C38H21ClN6O5/c39-36-43-37(41-26-17-6-13-22-28(26)32(47)21-12-5-4-11-20(21)31(22)46)45-38(44-36)42-27-18-8-15-24-30(27)34(49)23-14-7-16-25(29(23)33(24)48)40-35(50)19-9-2-1-3-10-19/h1-18H,(H,40,50)(H2,41,42,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H21Cl1N6O5
Molecular Weight 676.13
AlogP 6.04
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 170.06
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 73097-95-7
NORMAN SUSDAT
PubChem 11970601
ChemSpider 10143984.0
CONTENTS