BENZOIC ACID, 5-[[4-[[[4-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-2-HYDROXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069141

Structure

InChI Key MMVNZWAJOBFTMS-UHFFFAOYSA-N
Smiles Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc2cc(c(N=Nc3ccc(NC(=O)c4ccc(cc4)N=Nc4ccc(O)c(c4)C(=O)O)cc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N9O13S2/c37-31-30-19(15-28(59(53,54)55)32(31)43-40-23-9-12-25(13-10-23)45(51)52)16-29(60(56,57)58)33(34(30)47)44-41-22-7-5-20(6-8-22)38-35(48)18-1-3-21(4-2-18)39-42-24-11-14-27(46)26(17-24)36(49)50/h1-17,46-47H,37H2,(H,38,48)(H,49,50)(H,53,54,55)(H,56,57,58)/b42-39-,43-40+,44-41?

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H25N9O13S2
Molecular Weight 855.1
AlogP 8.82
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 362.41
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 56918-93-5
NORMAN SUSDAT
ChemSpider 17287938.0
CONTENTS