4-[(2-HYDROXY-1-NAPHTHYL)AZO]-M-TOLUENESULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0048002

Structure

InChI Key XAWKEKKJKHHMHE-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC(=CC=C1N=NC2=C(O)C=CC=3C=CC=CC32)C
InChI
InChI=1/C17H14N2O4S/c1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20/h2-10,20H,1H3,(H,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O4S
Molecular Weight 342.07
AlogP 4.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 99.32
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 18524-46-4
NORMAN SUSDAT
PubChem 3015917
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