C.I. DIRECT RED 80

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1294D5G72N
EPA CompTox DTXSID8044628

Structure

InChI Key DKTSEHNTNVXHGW-UVKHEJMHSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NN=C3C(=O)c4ccc(NC(=O)Nc5ccc6C(=O)C(=N/Nc7ccc(cc7[S]([O-])(=O)=O)N=Nc8ccc(cc8)[S]([O-])(=O)=O)C(=Cc6c5)[S]([O-])(=O)=O)cc4C=C3[S]([O-])(=O)=O)c(c2)[S]([O-])(=O)=O
InChI
InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,41-42H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b50-48?,51-49?,54-52+,55-53+

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H32N10O21S6
Molecular Weight 1240.01
AlogP 8.3
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 500.37
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 2610-10-8
NORMAN SUSDAT
FDA SRS 1294D5G72N
CONTENTS