C.I. FLUORESCENT BRIGHTENER 28, DISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Plastic additives ; Food Contact Chemicals
Molecule Category Salt-form
UNII 11V30J47QK
EPA CompTox DTXSID9044669

Structure

InChI Key YJHDFAAFYNRKQE-UHFFFAOYSA-L
Smiles [Na+].[Na+].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(n4)N(CCO)CCO)cc3S([O-])(=O)=O)c(c2)S([O-])(=O)=O)n1
InChI
InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H42N12Na2O10S2
Molecular Weight 960.24
AlogP -5.71
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 18.0
Polar Surface Area 340.18
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 4193-55-9
NORMAN SUSDAT
FDA SRS 11V30J47QK
PubChem 43030
ChemSpider 39215.0
CONTENTS