TRISODIUM 6-AMINO-3-[[4-[[4-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889904

Structure

InChI Key RVQBWJAQNZKUOU-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N)C=C2C(O)=C1N=NC3=CC=C(C=C3)NC4=CC=C(N=NC5=C(O)C6=CC(N)=CC=C6C=C5S(=O)(=O)[O-])C=C4S(=O)(=O)[O-]
InChI
InChI=1/C32H25N7O11S3.3Na/c33-18-3-1-16-11-27(52(45,46)47)29(31(40)23(16)13-18)38-36-21-7-5-20(6-8-21)35-25-10-9-22(15-26(25)51(42,43)44)37-39-30-28(53(48,49)50)12-17-2-4-19(34)14-24(17)32(30)41;;;/h1-15,35,40-41H,33-34H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H25N7O11S3
Molecular Weight 845.02
AlogP -3.71
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 325.57
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 67969-92-0
NORMAN SUSDAT
PubChem 106272
CONTENTS