ACID BLUE 9, ALUMINUM SALT (3:2)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID601015325

Structure

InChI Key KQVJZDZLEDQCSD-UHFFFAOYSA-H
Smiles [Al+3].[Al+3].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O.CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O.CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O
InChI
InChI=1S/3C37H36N2O9S3.2Al/c3*1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h3*5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;;;2*+3/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C111H102Al2N6O27S9
Molecular Weight 2292.39
AlogP 14.32
Hydrogen Bond Acceptor 30.0
Number of Rotational Bond 36.0
Polar Surface Area 533.55
Heavy Atoms 155.0

Cross References

Resources Reference
CAS NUMBER 15792-67-3
NORMAN SUSDAT
PubChem 11979396
CONTENTS