SODIUM 3-[(4-ACETAMIDOPHENYL)AZO]-4-AMINO-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80887811

Structure

InChI Key JZEMDMQSSTZESF-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC=C(N=NC2=CC(=C3C=CC(N=NC=4C=CC=CC4)=C(O)C3=C2N)S(=O)(=O)[O-])C=C1)C
InChI
InChI=1/C24H20N6O5S.Na/c1-14(31)26-15-7-9-17(10-8-15)28-30-20-13-21(36(33,34)35)18-11-12-19(24(32)22(18)23(20)25)29-27-16-5-3-2-4-6-16;/h2-13,32H,25H2,1H3,(H,26,31)(H,33,34,35);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N6O5S
Molecular Weight 526.1
AlogP 2.62
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 185.48
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 71002-19-2
NORMAN SUSDAT
PubChem 135666602
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