C.I. DIRECT BLUE 15

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5C44C6888V
EPA CompTox DTXSID7020186

Structure

InChI Key OLSOUGWNONTDCK-MCOZZWBDSA-J
Smiles [Na+].[Na+].[Na+].[Na+].COc1c(N/N=C2/C(=O)c3c(cc(cc3N)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])ccc(c1)c1cc(OC)c(N/N=C2/C(=O)c3c(cc(cc3N)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1
InChI
InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-31+,40-32+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28N6O16S4
Molecular Weight 904.04
AlogP 2.81
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 370.9
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 2429-74-5
NORMAN SUSDAT
FDA SRS 5C44C6888V
ChemSpider 17214997.0
CONTENTS