TETRASODIUM 2-[4-[2-[4-[[2-METHYL-4-(7-SULPHONATO-2H-NAPHTHO[1,2-D]TRIAZOL-2-YL)PHENYL]AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60889656

Structure

InChI Key VJLOCFYWROIYIL-FRKVPWKGSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC3=NN(N=C32)C4=CC=C(N=NC5=CC=C(C=CC6=CC=C(C=C6S(=O)(=O)[O-])N7N=C8C=C(C=9C=CC=CC9C8=N7)S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-])C(=C4)C)=C1
InChI
InChI=1/C41H28N8O12S4.4Na/c1-23-18-28(48-44-35-16-10-26-19-30(62(50,51)52)14-15-31(26)40(35)46-48)13-17-34(23)43-42-27-11-8-24(37(20-27)63(53,54)55)6-7-25-9-12-29(21-38(25)64(56,57)58)49-45-36-22-39(65(59,60)61)32-4-2-3-5-33(32)41(36)47-49;;;;/h2-22H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H28N8O12S4
Molecular Weight 1040.0
AlogP -6.01
Hydrogen Bond Acceptor 20.0
Number of Rotational Bond 10.0
Polar Surface Area 314.94
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 16596-97-7
NORMAN SUSDAT
PubChem 6440954
CONTENTS