4-[[1-HYDROXY-6-[[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-SULPHO-2-NAPHTHYL]AZO]BENZOIC ACID

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

Structure

InChI Key VJHZFJOJOFPVJJ-UHFFFAOYSA-N
Smiles OS(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(cc5)C(O)=O)c6O)S(O)(=O)=O
InChI
InChI=1/C34H24N6O11S2/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24N6O11S2
Molecular Weight 756.09
AlogP 8.07
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 277.07
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 72987-46-3
NORMAN SUSDAT
CONTENTS