C.I. DIRECT RED 81 DISODIUM SALT

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
UNII 7E49Q56PNB
EPA CompTox DTXSID5041726

Structure

InChI Key UFUQRRYHIHJMPB-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(N/N=C/2C(=O)c3c(cc(NC(=O)c4ccccc4)cc3)C=C2S(=O)(=O)[O-])cc1
InChI
InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,33H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H21N5O8S2
Molecular Weight 631.08
AlogP 5.49
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 204.02
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 2610-11-9
NORMAN SUSDAT
FDA SRS 7E49Q56PNB
PubChem 17462
ChemSpider 21159679.0
CONTENTS