BENZENESULFONIC ACID, 5-CHLORO-4-METHYL-2-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X9S6T5RD7D
EPA CompTox DTXSID6064531

Structure

InChI Key JTZLIGVBEAGAFZ-UHFFFAOYSA-N
Smiles Cc1c(Cl)cc(c(c1)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H6ClNO5S/c1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14/h2-3H,1H3,(H,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O5S1
Molecular Weight 250.97
AlogP 1.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 97.51
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 6973-13-3
NORMAN SUSDAT
FDA SRS X9S6T5RD7D
PubChem 81452
ChemSpider 73495.0
CONTENTS