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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890391

Structure

InChI Key QNOGCTQRPDELBQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(N=NC=3C(N)=C4C(C=C(C(N=NC5=CC=C(C=6C=CC=CC56)S(=O)(=O)[O-])=C4O)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2)C(=O)C
InChI
InChI=1/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,46H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H28N8O12S3
Molecular Weight 926.04
AlogP -2.98
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 341.67
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 79135-92-5
NORMAN SUSDAT
PubChem 135666584
CONTENTS