C.I. 19140

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I753WB2F1M
EPA CompTox DTXSID1021455

Structure

InChI Key RFKITWRHKUYMRJ-ISLYRVAYSA-N
Smiles [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1=N/Nc2ccc(cc2)[S]([O-])(=O)=O)c3ccc(cc3)[S]([O-])(=O)=O;[Al+3].OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O.OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O.OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S([O-])(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O;OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O
InChI
InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N4O9S2
Molecular Weight 468.0
AlogP 1.12
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 203.43
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 1934-21-0
NORMAN SUSDAT
FDA SRS I753WB2F1M
CONTENTS