DISODIUM 7-[(4-AMINO-3-METHOXYPHENYL)AZO]NAPHTHALENE-1,3-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30889840

Structure

InChI Key QRSFZPZKWSGHRQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N=NC3=CC=C(N)C(OC)=C3)C=C2C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C17H15N3O7S2.2Na/c1-27-16-8-12(4-5-15(16)18)20-19-11-3-2-10-6-13(28(21,22)23)9-17(14(10)7-11)29(24,25)26;;/h2-9H,18H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N3O7S2
Molecular Weight 481.0
AlogP -3.34
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 174.37
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 65151-26-0
NORMAN SUSDAT
PubChem 103260
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