DISODIUM 8-[[3-[(ETHYLPHENYLAMINO)SULPHONYL]-4-METHYLPHENYL]AZO]-7-HYDROXYNAPHTHALENE-1,3-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889949

Structure

InChI Key PAADLUNUXAUQFN-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(O)C(N=NC3=CC=C(C(=C3)S(=O)(=O)N(C=4C=CC=CC4)CC)C)=C2C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C25H23N3O9S3.2Na/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37;;/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N3O9S3
Molecular Weight 649.02
AlogP -1.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 196.73
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 68214-56-2
NORMAN SUSDAT
PubChem 176328
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