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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9072866

Structure

InChI Key UIEBGVDTKLYGTN-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(c3)S(=O)(=O)CCOS(=O)(=O)[O-])n2)ccc1N=Nc1cc2c(cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)/b38-37+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24Cl1N9O16S5
Molecular Weight 936.96
AlogP 2.66
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 13.0
Polar Surface Area 410.87
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 80157-00-2
NORMAN SUSDAT
PubChem 101596969
ChemSpider 138453.0
CONTENTS