BENZENESULFONIC ACID, 4-AMINO-3-NITRO-, MONOSODIUM SALT

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
UNII FTC1Q568ZT
EPA CompTox DTXSID2063686

Structure

InChI Key SXTOGAIYFMTUAD-UHFFFAOYSA-M
Smiles [Na+].Nc1c(cc(cc1)S(=O)(=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O5S1
Molecular Weight 218.0
AlogP 0.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 123.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5042-33-1
NORMAN SUSDAT
FDA SRS FTC1Q568ZT
PubChem 165281
ChemSpider 144895.0
CONTENTS