DISODIUM 6-[(4-CYCLOHEXYLPHENYL)AZO]-4-[(2,5-DICHLOROBENZOYL)AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80889517

Structure

InChI Key NVRHDEJQOLEKBI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(C=C3)C4CCCCC4)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C5=CC(Cl)=CC=C5Cl
InChI
InChI=1/C29H25Cl2N3O8S2.2Na/c30-18-8-11-22(31)20(14-18)29(36)32-23-12-13-24(43(37,38)39)21-15-25(44(40,41)42)27(28(35)26(21)23)34-33-19-9-6-17(7-10-19)16-4-2-1-3-5-16;;/h6-16,35H,1-5H2,(H,32,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25Cl2N3O8S2
Molecular Weight 721.01
AlogP 0.62
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 191.94
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 6362-46-5
NORMAN SUSDAT
CONTENTS