DISODIUM 8-ANILINO-5-[[4-[(2-CHLORO-5-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80243332

Structure

InChI Key SADPAWIBXMADIL-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(Cl)C(N=NC2=CC=C(N=NC=3C=CC(NC=4C=CC=CC4)=C5C3C=CC=C5S(=O)(=O)[O-])C=6C=CC=CC26)=C1
InChI
InChI=1/C32H22ClN5O6S2.2Na/c33-25-14-13-21(45(39,40)41)19-30(25)38-36-27-16-15-26(22-9-4-5-10-23(22)27)35-37-28-17-18-29(34-20-7-2-1-3-8-20)32-24(28)11-6-12-31(32)46(42,43)44;;/h1-19,34H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22ClN5O6S2
Molecular Weight 715.03
AlogP 3.04
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 175.87
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 97889-95-7
NORMAN SUSDAT
PubChem 11971438
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