DISODIUM 5-HYDROXY-6-[[2-METHOXY-5-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3066506

Structure

InChI Key REBDFGDYHZDZKK-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(OC)C(N=NC2=CC=C3C(C=CC=C3S(=O)(=O)[O-])=C2O)=C1
InChI
InChI=1/C19H18N2O11S3.2Na/c1-31-17-8-5-12(33(23,24)10-9-32-35(28,29)30)11-16(17)21-20-15-7-6-13-14(19(15)22)3-2-4-18(13)34(25,26)27;;/h2-8,11,22H,9-10H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O11S3
Molecular Weight 589.97
AlogP -4.16
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 211.95
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 19526-81-9
NORMAN SUSDAT
PubChem 135571106
CONTENTS