2-NAPHTHALENECARBOXAMIDE, 4-[(2,3-DICHLOROPHENYL)AZO]-3-HYDROXY-N-[5-[[[3-HYDROXY-4-[(2-METHOXY-4-NITROPHENYL)AZO]-2-NAPHTHALENYL]CARBONYL]AMINO]-1-NAPHTHALENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071625

Structure

InChI Key FJOVXJODQXFEAB-UHFFFAOYSA-N
Smiles COc1c(N/N=C2/C(=O)C(=Cc3ccccc23)C(=O)Nc2cccc3c2cccc3NC(=O)C2=Cc3ccccc3/C(=NNc3c(Cl)c(Cl)ccc3)/C2=O)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C45H29Cl2N7O7/c1-61-38-23-26(54(59)60)19-20-36(38)50-52-40-27-11-4-2-9-24(27)21-31(42(40)55)44(57)48-34-16-6-14-30-29(34)13-7-17-35(30)49-45(58)32-22-25-10-3-5-12-28(25)41(43(32)56)53-51-37-18-8-15-33(46)39(37)47/h2-23,50-51H,1H3,(H,48,57)(H,49,58)/b52-40+,53-41+

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H29Cl2N7O7
Molecular Weight 849.15
AlogP 10.2
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 200.47
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 68540-42-1
NORMAN SUSDAT
ChemSpider 7850989.0
CONTENTS