BENZENESULFONIC ACID, 3-CHLORO-4-METHYL-5-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TX455W3NVL
EPA CompTox DTXSID4071217

Structure

InChI Key PFQCWESEIXPRLI-UHFFFAOYSA-N
Smiles Cc1c(Cl)cc(cc1[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H6ClNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/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 68189-28-6
NORMAN SUSDAT
FDA SRS TX455W3NVL
PubChem 109710
ChemSpider 98588.0
CONTENTS