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

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key OOXOYSCSUOFMHL-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=NC2=C(O)C=3C(=CC=C(C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NCCO
InChI
InChI=1/C21H18ClN7O11S3.3Na/c22-19-25-20(23-7-8-30)27-21(26-19)24-12-5-6-13(41(32,33)34)10-9-15(43(38,39)40)17(18(31)16(10)12)29-28-11-3-1-2-4-14(11)42(35,36)37;;;/h1-6,9,30-31H,7-8H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H2,23,24,25,26,27);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18ClN7O11S3
Molecular Weight 740.94
AlogP -8.77
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 305.97
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 93940-67-1
NORMAN SUSDAT
PubChem 135755740
CONTENTS