TETRASODIUM 2-[[4-[[4-[[4-CHLORO-6-[N-(SULPHONATOMETHYL)ANILINO]-1,3,5-TRIAZIN-2-YL]AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-5-METHOXY-O-TOLYL]AZO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00183923

Structure

InChI Key GYJVNJFBOLPDEO-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC=2C=C(OC)C(N=NC3=CC=C(NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC2C)=C1)S(=O)(=O)[O-]
InChI
InChI=1/C34H28ClN9O13S4.4Na/c1-19-14-28(30(57-2)17-27(19)41-43-29-16-22(60(51,52)53)9-13-31(29)61(54,55)56)42-40-26-12-11-25(23-10-8-21(15-24(23)26)59(48,49)50)36-33-37-32(35)38-34(39-33)44(18-58(45,46)47)20-6-4-3-5-7-20;;;;/h3-17H,18H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,36,37,38,39);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28ClN9O13S4
Molecular Weight 1020.97
AlogP -6.06
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 341.41
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 29779-15-5
NORMAN SUSDAT
PubChem 11970451
CONTENTS