TRISODIUM 4-HYDROXY-5-[[4-(METHYLAMINO)-6-[[3-[(2,5,6-TRICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID4041737

Structure

InChI Key CZBXNEJEYMCLHG-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(=NC(=N4)NC)NC5=CC=CC(=C5)NC=6N=C(Cl)N=C(Cl)C6Cl)S(=O)(=O)[O-]
InChI
InChI=1/C30H22Cl3N11O10S3.3Na/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51;;;/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22Cl3N11O10S3
Molecular Weight 962.92
AlogP -5.71
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 342.04
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 72139-15-2
NORMAN SUSDAT
CONTENTS