DISODIUM 5-[(4-CHLORO-6-PHENYL-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID001006229

Structure

InChI Key DULVJPMYVDGDJD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)C=5C=CC=CC5)S(=O)(=O)[O-]
InChI
InChI=1/C25H17ClN6O7S2.2Na/c26-24-28-23(14-7-3-1-4-8-14)29-25(30-24)27-18-13-17(40(34,35)36)11-15-12-19(41(37,38)39)21(22(33)20(15)18)32-31-16-9-5-2-6-10-16;;/h1-13,33H,(H,34,35,36)(H,37,38,39)(H,27,28,29,30);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H17ClN6O7S2
Molecular Weight 655.99
AlogP -1.84
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 213.28
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 85650-44-8
NORMAN SUSDAT
PubChem 116646
CONTENTS