TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-(PHENYLAMINO)-5-SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889786

Structure

InChI Key QAWLEODSWNERLS-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3)C=CC(NC=7C=CC=CC7)=C21
InChI
InChI=1/C38H28N8O10S3.3Na/c39-35-33-22(21-32(59(54,55)56)37(38(33)47)46-42-24-10-5-2-6-11-24)20-31(58(51,52)53)36(35)45-43-26-16-14-25(15-17-26)41-44-28-18-19-29(40-23-8-3-1-4-9-23)34-27(28)12-7-13-30(34)57(48,49)50;;;/h1-21,40,47H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N8O10S3
Molecular Weight 918.05
AlogP -0.29
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 304.04
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 68155-61-3
NORMAN SUSDAT
PubChem 135853559
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