FD&C BLUE NO. 1

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
UNII H3R47K3TBD

Structure

InChI Key CTRXDTYTAAKVSM-UHFFFAOYSA-O
Smiles CCN(Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S(O)(=O)=O)c1ccccc1S(O)(=O)=O
InChI
InChI=1S/C37H36N2O9S3/c1-3-38(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/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H37N2O9S3
Molecular Weight 749.17
AlogP 6.05
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 169.36
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 3844-45-9
NORMAN SUSDAT
FDA SRS H3R47K3TBD
PubChem 17560
ChemSpider 16603.0
CONTENTS