TRISODIUM 5,8-BIS[[4-(1,1-DIMETHYLETHYL)-2-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID901003058

Structure

InChI Key CUPNGHZDSXEEBW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C2=C(O)C=C(C(O)=C2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4S(=O)(=O)[O-])C(C)(C)C)C13)NC5=CC=C(C=C5S(=O)(=O)[O-])C(C)(C)C)S(=O)(=O)[O-]
InChI
InChI=1/C34H34N2O13S3.3Na/c1-33(2,3)16-7-9-18(23(13-16)50(41,42)43)35-20-11-12-21(36-19-10-8-17(34(4,5)6)14-24(19)51(44,45)46)27-26(20)31(39)28-22(37)15-25(52(47,48)49)30(38)29(28)32(27)40;;;/h7-15,35-38H,1-6H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O13S3
Molecular Weight 840.07
AlogP -4.9
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 270.26
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 83006-69-3
NORMAN SUSDAT
CONTENTS