TRISODIUM 1-AMINO-4-[[3-[[4-CHLORO-6-[(2-METHYL-4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-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 DTXSID80890123

Structure

InChI Key GDGCDFSPBXJJSF-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6C)S(=O)(=O)[O-])S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C30H22ClN7O11S3.3Na/c1-13-10-15(50(41,42)43)7-8-18(13)34-29-36-28(31)37-30(38-29)35-19-11-14(6-9-21(19)51(44,45)46)33-20-12-22(52(47,48)49)25(32)24-23(20)26(39)16-4-2-3-5-17(16)27(24)40;;;/h2-12,33H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,34,35,36,37,38);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22ClN7O11S3
Molecular Weight 852.97
AlogP -6.43
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 309.75
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 72829-24-4
NORMAN SUSDAT
CONTENTS