C.I. FLUORESCENT BRIGHTENING AGENT 28

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Keyword(s): Drinking Water Chemicals ; Persistent mobile and Toxic Substances
Molecule Category Free-form
UNII 7S9P0Y4313
EPA CompTox DTXSID0029264

Structure

InChI Key CNGYZEMWVAWWOB-VAWYXSNFSA-N
Smiles 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/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)/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H44N12O10S2
Molecular Weight 916.27
AlogP 0.96
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 334.52
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 4404-43-7
NORMAN SUSDAT
FDA SRS 7S9P0Y4313
PubChem 6108780
ChemSpider 4812194.0
CONTENTS