TETRASODIUM 2-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890044

Structure

InChI Key HNZPAQUVYHXZEJ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)N)=C5C3C=CC=C5S(=O)(=O)[O-])C=6C=C(C=CC26)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]
InChI
InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-22-10-9-20(17-2-1-3-25(26(17)22)55(49,50)51)37-38-21-8-7-19(16-6-4-14(12-18(16)21)52(40,41)42)36-39-23-13-15(53(43,44)45)5-11-24(23)54(46,47)48;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20ClN9O12S4
Molecular Weight 936.91
AlogP -8.13
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 358.92
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 70161-17-0
NORMAN SUSDAT
CONTENTS