DIRECT BLUE 71

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MA5K8N8952
EPA CompTox DTXSID5044944

Structure

InChI Key QTTDXDAWQMDLOF-PSDAWCJYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].Nc1cc2c(cc1)C(=O)/C(=NNc1c3cc(ccc3c(cc1)N=Nc1ccc(N=Nc3cc4c(cccc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])c3ccccc13)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-]
InChI
InChI=1S/C40H27N7O13S4/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b43-42+,45-44?,47-39-

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H27N7O13S4
Molecular Weight 941.05
AlogP 8.19
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 334.4
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 4399-55-7
NORMAN SUSDAT
FDA SRS MA5K8N8952
ChemSpider 4586157.0
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