TRISODIUM 5-[[4-[[3-[[[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]BENZOYL]AMINO]-5-METHOXY-2-TOLYL]AZO]-3-SULPHONATOSALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890357

Structure

InChI Key QWMPIFXPNIHCQH-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)C(=O)NC4=CC(=C(N=NC=5C=C(C(=O)[O-])C(O)=C(C5)S(=O)(=O)[O-])C=C4OC)C)=CC=C1O
InChI
InChI=1/C36H29N7O12S.3Na/c1-18-12-28(30(55-2)17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48;;;/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N7O12S
Molecular Weight 849.11
AlogP -3.27
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 313.8
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 75268-73-4
NORMAN SUSDAT
CONTENTS