BENZENESULFONIC ACID, 2,4,6-TRIMETHYL-3,5-DINITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 74SNC88BF8
EPA CompTox DTXSID2067749

Structure

InChI Key RGNRSPQQRBBORA-UHFFFAOYSA-N
Smiles Cc1c(c(C)c(c(C)c1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O7S/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15/h1-3H3,(H,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N2O7S1
Molecular Weight 290.02
AlogP 1.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 140.65
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 33144-12-6
NORMAN SUSDAT
FDA SRS 74SNC88BF8
PubChem 118403
ChemSpider 105824.0
CONTENTS