chempirical

Ellman'S reagent

C14H8N2O8S2CAS 69-78-3396.34 g/mol

Open in Covalent MOL file
OHOSSN+OO−OOHN+OO−
Carboxylic acidDisulfideNitro

Properties

Molecular formula
C14H8N2O8S2
Molar mass
396.34 g/mol
Exact mass
395.9722 Da
Melting point
237–238 °C (decomposes)
logP
3.70Crippen estimate
Polar surface area
160.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
7

Identifiers

CAS number
69-78-3
SMILES
O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey
KIUMMUBSPKGMOY-UHFFFAOYSA-N
InChI
InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Benzoic acid, 3,3′-dithiobis[6-nitro-
  • 3,3′-Dithiobis[6-nitrobenzoic acid]
  • 5,5′-Dithiobis[2-nitrobenzoic acid]
  • DTNB
  • Ba 2767
  • Named reagents and solutions, Ellman's
  • 2,2′-Dinitro-5,5′-dithiodibenzoic acid
  • Ellmans reagent
  • Reagents, ellman's
  • 3-Carboxy-4-nitrophenyl disulfide

Work with Ellman'S reagent

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Methyl-2-nitrobenzoic acid3113-72-269 % similar 2,5-Dinitrobenzoic acid610-28-668 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-767 % similar 5-Amino-2-nitrobenzoic acid13280-60-965 % similar 5-Chloro-2-nitrobenzoic acid2516-95-265 % similar 5-Fluoro-2-nitrobenzoic acid320-98-965 % similar 2-Nitrobenzoic acid552-16-961 % similar 5-Methoxy-2-nitrobenzoic acid1882-69-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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