DISODIUM 8-[(4-ACETAMIDOPHENYL)AZO]-5-[(4-AMINO-6-SULPHONATONAPHTHYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80889890

Structure

InChI Key UGMFAJDJOJGUHE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=4C=C(C=CC34)S(=O)(=O)[O-])C=5C=CC(=CC25)S(=O)(=O)[O-])C=C1)C
InChI
InChI=1/C28H22N6O7S2.2Na/c1-16(35)30-17-2-4-18(5-3-17)31-32-28-13-12-27(22-9-7-20(15-24(22)28)43(39,40)41)34-33-26-11-10-25(29)23-14-19(42(36,37)38)6-8-21(23)26;;/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N6O7S2
Molecular Weight 662.06
AlogP -0.02
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 222.45
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 67906-51-8
NORMAN SUSDAT
PubChem 106104
CONTENTS