2-[[4-[[4-[[4-CHLORO-6-[(2,5-DISULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]METHYLAMINO]PHENYL]AZO]-5-METHOXY-2-METHYLPHENYL]AZO]BENZENE-1,4-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key JMFQAOOSZDYBGF-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC=C(C(N=NC=2C=C(OC)C(N=NC3=CC=C(C=C3)N(C=4N=C(Cl)N=C(N4)NC5=CC(=CC=C5S(=O)(=O)O)S(=O)(=O)O)C)=CC2C)=C1)S(=O)(=O)O
InChI
InChI=1/C30H26ClN9O13S4/c1-16-12-22(25(53-3)15-21(16)37-39-24-14-20(55(44,45)46)9-11-27(24)57(50,51)52)38-36-17-4-6-18(7-5-17)40(2)30-34-28(31)33-29(35-30)32-23-13-19(54(41,42)43)8-10-26(23)56(47,48)49/h4-15H,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,32,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26ClN9O13S4
Molecular Weight 883.02
AlogP 5.59
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 333.32
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 93924-01-7
NORMAN SUSDAT
PubChem 20846455
CONTENTS