2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULFONIC ACID, 2-(4-AMINOPHENYL)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069803

Structure

InChI Key YEQGESKQWPUAHN-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)n1nc2ccc3c(cc(cc3S(=O)(=O)O)S(=O)(=O)O)c2n1
InChI
InChI=1S/C16H12N4O6S2/c17-9-1-3-10(4-2-9)20-18-14-6-5-12-13(16(14)19-20)7-11(27(21,22)23)8-15(12)28(24,25)26/h1-8H,17H2,(H,21,22,23)(H,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N4O6S2
Molecular Weight 420.02
AlogP 1.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 165.47
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 63251-40-1
NORMAN SUSDAT
PubChem 113163
ChemSpider 101422.0
CONTENTS