DISODIUM 1-AMINO-4-[[2-[[[4-CHLORO-6-(2-METHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]METHYL]-4-METHYL-6-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 DTXSID50890271

Structure

InChI Key PICWZTBMIQPVRH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC=4C(=CC(=CC4S(=O)(=O)[O-])C)CNC=5N=C(Cl)N=C(N5)OCCOC
InChI
InChI=1/C28H25ClN6O10S2.2Na/c1-13-9-14(12-31-27-33-26(29)34-28(35-27)45-8-7-44-2)23(19(10-13)47(41,42)43)32-17-11-18(46(38,39)40)22(30)21-20(17)24(36)15-5-3-4-6-16(15)25(21)37;;/h3-6,9-11,32H,7-8,12,30H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,31,33,34,35);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25ClN6O10S2
Molecular Weight 748.04
AlogP -4.19
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 258.98
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 75198-92-4
NORMAN SUSDAT
PubChem 166452
CONTENTS