PENTASODIUM 5-[[[7-[[5-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]-2-SULPHONATOPHENYL]AZO]-8-HYDROXY-3,6-DISULPHONATO-1-NAPHTHYL]AMINO]SULPHONYL]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890191

Structure

InChI Key RUYWGLYLJFFNCR-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C(N=NC=3C(O)=C4C(C=C(C=C4NS(=O)(=O)C5=CC=C(O)C(=C5)C(=O)[O-])S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])=C2)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C30H21N5O18S4.5Na/c36-22-4-1-14(9-18(22)29(39)40)31-32-15-2-6-24(56(48,49)50)20(10-15)33-34-27-25(57(51,52)53)8-13-7-17(55(45,46)47)12-21(26(13)28(27)38)35-54(43,44)16-3-5-23(37)19(11-16)30(41)42;;;;;/h1-12,35-38H,(H,39,40)(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H21N5O18S4
Molecular Weight 976.89
AlogP -14.82
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 408.16
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 72152-56-8
NORMAN SUSDAT
PubChem 166237
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