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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889685

Structure

InChI Key OLUKDHJHJDYLGN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC=2N=C(Cl)N=C(N2)NC=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-]
InChI
InChI=1/C25H18ClN7O10S3.3Na/c26-23-29-24(27-14-4-3-5-16(12-14)44(35,36)37)31-25(30-23)28-15-8-9-17-13(10-15)11-20(46(41,42)43)21(22(17)34)33-32-18-6-1-2-7-19(18)45(38,39)40;;;/h1-12,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN7O10S3
Molecular Weight 772.94
AlogP -5.86
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 282.51
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 23532-29-8
NORMAN SUSDAT
PubChem 161424
CONTENTS