2,3-DIMETHYL-6-NITROBENZOTHIAZOLIUM P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067508

Structure

InChI Key QHVZYSIEYHLOJN-UHFFFAOYSA-M
Smiles O=[N+]([O-])C=1C=CC2=C(SC(=[N+]2C)C)C1.O=S(=O)([O-])C1=CC=C(C=C1)C
InChI
InChI=1/C9H9N2O2S.C7H8O3S/c1-6-10(2)8-4-3-7(11(12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N2O2S
Molecular Weight 380.05
AlogP 2.84
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 104.22
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 29770-14-7
NORMAN SUSDAT
PubChem 169082
CONTENTS