DISODIUM 1-AMINO-4-[[3-[(2,3-DIBROMO-1-OXOPROPYL)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 DTXSID80890067

Structure

InChI Key SQRKXGOXNHPTSS-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C(NC(=O)C(Br)CBr)=C(C(=C4C)S(=O)(=O)[O-])C)C)=C13)S(=O)(=O)[O-]
InChI
InChI=1/C26H23Br2N3O9S2.2Na/c1-10-21(11(2)25(42(38,39)40)12(3)22(10)31-26(34)15(28)9-27)30-16-8-17(41(35,36)37)20(29)19-18(16)23(32)13-6-4-5-7-14(13)24(19)33;;/h4-8,15,30H,9,29H2,1-3H3,(H,31,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23Br2N3O9S2
Molecular Weight 786.89
AlogP -2.58
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 219.18
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 70210-42-3
NORMAN SUSDAT
PubChem 153114
CONTENTS