TRISODIUM 5-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890416

Structure

InChI Key ROOXOSRUUHTHSX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(OC)C=C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-]
InChI
InChI=1/C27H22ClN7O11S3.3Na/c1-35(15-6-4-3-5-7-15)27-31-25(28)30-26(32-27)29-19-13-17(47(37,38)39)10-14-11-21(49(43,44)45)23(24(36)22(14)19)34-33-18-9-8-16(46-2)12-20(18)48(40,41)42;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClN7O11S3
Molecular Weight 816.97
AlogP -5.82
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 282.95
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 85631-77-2
NORMAN SUSDAT
PubChem 103341
CONTENTS