C.I. ACID BLUE 62

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
UNII DG356U29IU
EPA CompTox DTXSID3044673

Structure

InChI Key DJDYMAHXZBQZKH-UHFFFAOYSA-M
Smiles [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)[O-]
InChI
InChI=1/C20H20N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N2NaO5S
Molecular Weight 422.09
AlogP -0.3
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 129.39
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 4368-56-3
NORMAN SUSDAT
FDA SRS DG356U29IU
CONTENTS