TETRASODIUM 3-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890022

Structure

InChI Key ZZMATQLWXCUYFJ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC(NC=4N=C(Cl)N=C(N4)N)=C5C3C=CC=C5S(=O)(=O)[O-])=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C2C1
InChI
InChI=1/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)43-42-23-9-10-25(21-15-17(56(44,45)46)7-8-18(21)23)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H22ClN9O12S4
Molecular Weight 986.92
AlogP -6.97
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 358.92
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 68992-02-9
NORMAN SUSDAT
CONTENTS