DISODIUM 1-AMINO-4-[[3-[(2-BROMO-1-OXOALLYL)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 DTXSID30215463

Structure

InChI Key TVWBPUZDERZRMO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C(=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C(=C(C1C)S(=O)(=O)[O-])C)C)C(Br)=C
InChI
InChI=1/C26H22BrN3O9S2.2Na/c1-10-21(11(2)25(41(37,38)39)12(3)22(10)30-26(33)13(4)27)29-16-9-17(40(34,35)36)20(28)19-18(16)23(31)14-7-5-6-8-15(14)24(19)32;;/h5-9,29H,4,28H2,1-3H3,(H,30,33)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22BrN3O9S2
Molecular Weight 706.96
AlogP -2.83
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 219.18
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 65147-24-2
NORMAN SUSDAT
PubChem 6455044
CONTENTS