TRISODIUM 8-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-3-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,6-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30225446

Structure

InChI Key WOYASNNQOPVZIL-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1C2=CC=CC(=C2C(=O)C3=C(C=C(C=C13)S(=O)(=O)[O-])NC4=CC=C(NC=5N=C(Cl)N=C(Cl)N5)C(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C23H13Cl2N5O11S3.3Na/c24-21-28-22(25)30-23(29-21)27-13-5-4-9(6-16(13)44(39,40)41)26-14-8-10(42(33,34)35)7-12-17(14)20(32)18-11(19(12)31)2-1-3-15(18)43(36,37)38;;;/h1-8,26H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,27,28,29,30);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H13Cl2N5O11S3
Molecular Weight 766.86
AlogP -7.41
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 271.7
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 74432-28-3
NORMAN SUSDAT
PubChem 11970625
CONTENTS