TETRASODIUM 5-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]-8-[[6-SULPHONATO-4-[(3-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30889547

Structure

InChI Key CTIIFDITHFRQBX-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC=6C=CC=CC6)C=7C=CC(=CC37)S(=O)(=O)[O-])C=8C=CC(=CC28)S(=O)(=O)[O-])C1
InChI
InChI=1/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H29N7O13S4
Molecular Weight 1055.0
AlogP -2.82
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 335.22
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 6428-60-0
NORMAN SUSDAT
PubChem 80906
CONTENTS