2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3-[[4-[(2-AMINO-4-HYDROXYPHENYL)AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)-, DISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9071559

Structure

InChI Key NNCWRSDTNARKSA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4N)C=C3)C(N)=C2C(O)=C1N=NC=5C=CC=CC5)S(=O)(=O)[O-]
InChI
InChI=1/C28H22N8O8S2.2Na/c29-20-14-19(37)10-11-21(20)34-31-17-6-8-18(9-7-17)33-35-26-22(45(39,40)41)12-15-13-23(46(42,43)44)27(28(38)24(15)25(26)30)36-32-16-4-2-1-3-5-16;;/h1-14,37-38H,29-30H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N8O8S2
Molecular Weight 706.06
AlogP -0.1
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 281.06
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 68460-07-1
NORMAN SUSDAT
CONTENTS