2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-, TETRASODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID8073055

Structure

InChI Key DSCQOECXSNCBQK-RTBGNPICSA-J
Smiles [Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c(cc2cc(cc(Nc3nc(Nc4ccc(cc4)S(=O)(=O)CCOS(=O)(=O)O)nc(Cl)n3)c12)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H26ClN7O19S6/c30-27-33-28(31-17-1-5-19(6-2-17)57(39,40)11-9-55-61(49,50)51)35-29(34-27)32-22-15-21(59(43,44)45)13-16-14-23(60(46,47)48)25(26(38)24(16)22)37-36-18-3-7-20(8-4-18)58(41,42)12-10-56-62(52,53)54/h1-8,13-15,38H,9-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,31,32,33,34,35)/b37-36+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26Cl1N7O19S6
Molecular Weight 1002.93
AlogP 2.39
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 17.0
Polar Surface Area 415.13
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 111211-40-6
NORMAN SUSDAT
ChemSpider 57524503.0
CONTENTS