C.I. 16255

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z525CBK9PG
EPA CompTox DTXSID9021213

Structure

InChI Key CNTLALJUBOZMFJ-QURGRASLSA-N
Smiles [Na+].[Na+].[Na+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)c2c(c1)[S]([O-])(=O)=O;C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+];O[S](=O)(=O)c1cc2C=CC(=O)/C(=N/Nc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O;[Na+].[K+].[K+].[O-][S](=O)(=O)c1cc2C=CC(=O)C(=N/Nc3ccc(c4ccccc34)[S]([O-])(=O)=O)c2c(c1)[S]([O-])(=O)=O
InChI
InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,20H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O10S3
Molecular Weight 537.98
AlogP 3.0
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 204.9
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 2611-82-7
NORMAN SUSDAT
FDA SRS Z525CBK9PG
CONTENTS