O-TOLUENESULFONIC ACID, 4-AMINO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KC5PZT4ANJ
EPA CompTox DTXSID40157901

Structure

InChI Key ZDIRCGKEOWZBIM-UHFFFAOYSA-N
Smiles Cc1c(ccc(N)c1)S(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O3S1
Molecular Weight 187.03
AlogP 0.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 133-78-8
NORMAN SUSDAT
FDA SRS KC5PZT4ANJ
PubChem 67248
ChemSpider 60583.0
CONTENTS