DISODIUM 3-[[5-[(2,3-DIBROMO-1-OXOPROPYL)AMINO]-2-SULPHONATOPHENYL]AZO]-7-[(2,3-DIBROMO-1-OXOPROPYL)METHYLAMINO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889863

Structure

InChI Key ZWWKJCHTKMXPTP-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NCC(=O)C(Br)CBr)=C1)S(=O)(=O)[O-])C(Br)CBr
InChI
InChI=1/C23H20Br4N4O9S2.2Na/c24-8-15(26)18(32)10-28-12-1-3-14-11(5-12)6-20(42(38,39)40)21(22(14)33)31-30-17-7-13(29-23(34)16(27)9-25)2-4-19(17)41(35,36)37;;/h1-7,15-16,28,33H,8-10H2,(H,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20Br4N4O9S2
Molecular Weight 919.7
AlogP -1.48
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 221.04
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 67827-67-2
NORMAN SUSDAT
CONTENTS