TRISODIUM 5,8-BIS[(2,6-DIETHYL-4-METHYL-3-SULPHONATOPHENYL)AMINO]-9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID301003074

Structure

InChI Key GWRVNGCWBZYRAZ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C2=C(O)C=C(C(O)=C2C(=O)C=3C(=CC=C(NC=4C(=CC(=C(C4CC)S(=O)(=O)[O-])C)CC)C13)NC=5C(=CC(=C(C5CC)S(=O)(=O)[O-])C)CC)S(=O)(=O)[O-]
InChI
InChI=1/C36H38N2O13S3.3Na/c1-7-18-13-16(5)35(53(46,47)48)20(9-3)30(18)37-22-11-12-23(38-31-19(8-2)14-17(6)36(21(31)10-4)54(49,50)51)27-26(22)33(41)28-24(39)15-25(52(43,44)45)32(40)29(28)34(27)42;;;/h11-15,37-40H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H38N2O13S3
Molecular Weight 868.1
AlogP -4.63
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 270.26
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 83027-38-7
NORMAN SUSDAT
CONTENTS