DISODIUM 6-AMINO-3-[(4-CHLORO-5-METHYL-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7071286

Structure

InChI Key UWTWHBIPUFILGI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(Cl)=C(C=C1N=NC2=C(O)C3=CC(N)=CC=C3C=C2S(=O)(=O)[O-])C
InChI
InChI=1/C17H14ClN3O7S2.2Na/c1-8-4-13(14(7-12(8)18)29(23,24)25)20-21-16-15(30(26,27)28)5-9-2-3-10(19)6-11(9)17(16)22;;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14ClN3O7S2
Molecular Weight 514.96
AlogP -2.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 185.37
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 68227-39-4
NORMAN SUSDAT
PubChem 109818
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