[[1-HYDROXY-6-[[[[5-HYDROXY-6-[(2-METHYL-4-SULPHOPHENYL)AZO]-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 UXWUSTFFYUGNTP-UHFFFAOYSA-N
Smiles O=C(O)C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)O)NC(=O)NC=4C=CC5=C(O)C(N=NC6=CC=C(C=C6C)S(=O)(=O)O)=C(C=C5C4)S(=O)(=O)O
InChI
InChI=1/C35H26N6O14S3/c1-17-12-22(56(47,48)49)8-11-26(17)38-40-30-28(57(50,51)52)15-18-13-20(6-9-23(18)32(30)42)36-35(46)37-21-7-10-24-19(14-21)16-29(58(53,54)55)31(33(24)43)41-39-27-5-3-2-4-25(27)34(44)45/h2-16,42-43H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H26N6O14S3
Molecular Weight 850.07
AlogP 7.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 331.44
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 47897-90-5
NORMAN SUSDAT
PubChem 3016465
CONTENTS