DISODIUM 4-AMINO-3-[(2,5-DICHLOROPHENYL)AZO]-5-HYDROXY-6-(1-NAPHTHYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7064023

Structure

InChI Key BYWVACHIPYZWAP-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC(Cl)=CC=C3Cl)C(N)=C2C(O)=C1N=NC4=CC=CC=5C=CC=CC45)S(=O)(=O)[O-]
InChI
InChI=1/C26H17Cl2N5O7S2.2Na/c27-15-8-9-17(28)19(12-15)31-32-24-20(41(35,36)37)10-14-11-21(42(38,39)40)25(26(34)22(14)23(24)29)33-30-18-7-3-5-13-4-1-2-6-16(13)18;;/h1-12,34H,29H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17Cl2N5O7S2
Molecular Weight 688.96
AlogP 0.95
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 210.09
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 5850-34-0
NORMAN SUSDAT
PubChem 135666396
CONTENTS