DISODIUM 3-[(4-AMINO-1-NAPHTHYL)AZO]NAPHTHALENE-1,5-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7071232

Structure

InChI Key DEGUEHYEGPBHMG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(N)C=4C=CC=CC34)=CC2S(=O)(=O)[O-]
InChI
InChI=1/C20H15N3O6S2.2Na/c21-17-8-9-18(14-5-2-1-4-13(14)17)23-22-12-10-16-15(20(11-12)31(27,28)29)6-3-7-19(16)30(24,25)26;;/h1-11H,21H2,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15N3O6S2
Molecular Weight 501.0
AlogP -2.19
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 165.14
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68201-75-2
NORMAN SUSDAT
PubChem 109729
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