TETRASODIUM 5-[[6-[(3-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-6-ETHOXY-8-[[7-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 DTXSID70889546

Structure

InChI Key UIDVUKKCVSAGHS-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C(OCC)=CC(N=NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=6C=CC(=CC46)S(=O)(=O)[O-])=C7C=C(C=CC37)S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])C=8C=CC=C(N)C8
InChI
InChI=1/C45H34N8O15S4.4Na/c1-2-68-40-23-39(51-50-38-16-15-37(33-13-10-30(21-35(33)38)70(59,60)61)49-48-28-7-4-8-29(20-28)69(56,57)58)36-22-31(71(62,63)64)11-14-34(36)42(40)52-53-43-41(72(65,66)67)19-25-18-27(9-12-32(25)44(43)54)47-45(55)24-5-3-6-26(46)17-24;;;;/h3-23,54H,2,46H2,1H3,(H,47,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H34N8O15S4
Molecular Weight 1142.03
AlogP -3.33
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 387.54
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 6428-19-9
NORMAN SUSDAT
CONTENTS