BENZENESULFONIC ACID, 3-AMINO-5-CHLORO-4-HYDROXY-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UTG72D92WW
EPA CompTox DTXSID6064032

Structure

InChI Key QGTXBWMKRGHPDD-UHFFFAOYSA-N
Smiles Nc1c(O)c(Cl)cc(c1)S(=O)(=O)O
InChI
InChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl1N1O4S1
Molecular Weight 222.97
AlogP 0.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 100.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5857-94-3
NORMAN SUSDAT
FDA SRS UTG72D92WW
PubChem 22133
ChemSpider 6661.0
CONTENTS