1,5-NAPHTHALENEDISULFONIC ACID, 2-[[8-[[4-CHLORO-6-[[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULFO-2-NAPHTHALENYL]AZO]-, PENTASODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1072848

Structure

InChI Key GCFAQSYBSUQUPL-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC5=CC=C6C(C=CC=C6S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,40H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24ClN7O19S6
Molecular Weight 1134.82
AlogP -14.12
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 443.51
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 77365-64-1
NORMAN SUSDAT
CONTENTS