TRISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,4,6-TRIMETHYL-5-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40890260

Structure

InChI Key TYYJEJVLHBJPIZ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]
InChI
InChI=1/C32H26ClN7O11S3.3Na/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-6-4-5-7-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-8-10-17(11-9-16)52(43,44)45;;;/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26ClN7O11S3
Molecular Weight 881.0
AlogP -5.82
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 309.75
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 72927-93-6
NORMAN SUSDAT
CONTENTS