DISODIUM 5-[[4-[ETHYL[(3-SULPHONATOPHENYL)METHYL]AMINO]PHENYL]AZO]-8-(PHENYLAZO)NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80889794

Structure

InChI Key ASQBMQDCZKNNKW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CN(C2=CC=C(N=NC3=CC=C(N=NC=4C=CC=CC4)C=5C=C(C=CC35)S(=O)(=O)[O-])C=C2)CC
InChI
InChI=1/C31H27N5O6S2.2Na/c1-2-36(21-22-7-6-10-26(19-22)43(37,38)39)25-13-11-24(12-14-25)33-34-30-17-18-31(35-32-23-8-4-3-5-9-23)29-20-27(44(40,41)42)15-16-28(29)30;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27N5O6S2
Molecular Weight 673.1
AlogP 1.51
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 10.0
Polar Surface Area 167.08
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 62133-79-3
NORMAN SUSDAT
PubChem 162963
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