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69-78-3 molecular structure
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5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

ChemBase ID: 102974
Molecular Formular: C14H8N2O8S2
Molecular Mass: 396.35192
Monoisotopic Mass: 395.97220723
SMILES and InChIs

SMILES:
OC(=O)c1c(ccc(SSc2cc(C(=O)O)c(cc2)[N+](=O)[O-])c1)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1cc(SSc2ccc(c(c2)C(=O)O)[N+](=O)[O-])ccc1[N+](=O)[O-]
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)
InChIKey:
KIUMMUBSPKGMOY-UHFFFAOYSA-N

Cite this record

CBID:102974 http://www.chembase.cn/molecule-102974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
IUPAC Traditional name
ellman's reagent
Synonyms
Dithionitrobenzoic acid
5,5'-Dithiobis(2-nitrobenzoic acid)
Ellman's reagent
5,5′-Dithiobis(2-nitrobenzoic acid)
3-Carboxy-4-nitrophenyl disulfide
Ellman's Reagent
DTNB
6,6'-Dinitro-3,3'-dithiodibenzoic acid
Bis(3-carboxy-4-nitrophenyl) disulfide
5,5'-DITHIOBIS-(2-NITROBENZOIC ACID)
6,6′-Dinitro-3,3′-dithiodibenzoic acid
Ellman’s Reagent
5,5'-Dithiobis(2-nitrobenzoic acid)
6,6′-二硝基-3,3′-二硫代苯甲酸
Ellman 试剂
二硫代硝基苯甲酸
双(3-羧基-4-硝基苯基)二硫
5,5'-二硫双(2-硝基苯甲酸)
CAS Number
69-78-3
EC Number
200-714-4
MDL Number
MFCD00007140
Beilstein Number
1896821
PubChem SID
24894189
24893651
162089607
PubChem CID
6254
CHEMBL
395814
Chemspider ID
6018
Wikipedia Title
Ellman's_reagent

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1885674  H Acceptors
H Donor LogD (pH = 5.5) -3.0421636 
LogD (pH = 7.4) -3.2864516  Log P 3.7688792 
Molar Refractivity 89.6136 cm3 Polarizability 34.71909 Å3
Polar Surface Area 160.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Do you have solubility information on this product that you would like to share? expand Show data source
Melting Point
~240 °C (dec.) expand Show data source
240-245 °C (dec.) expand Show data source
240-245 °C (dec.)(lit.) expand Show data source
240-245°C expand Show data source
ca 240°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
RTECS
DG9650000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S26 S36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.5% (HPLC) expand Show data source
≥98% (TLC) expand Show data source
99% expand Show data source
Grade
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
suitable for determination of sulfhydryl groups expand Show data source
Linear Formula
[-SC6H3(NO2)CO2H]2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150126 external link
Crystalline
Reagent for determination of sulfhydryl groups, and cholinesterase assay.
Sigma Aldrich - D8130 external link
Application
A sensitive reagent for measuring the free sulfhydryl content in proteins, peptides, and tissues.
包装
1, 5, 10, 25, 100 g in poly bottle
4, 50, 150, 500 mg in glass bottle
Sigma Aldrich - D218200 external link
Packaging
1, 5 g in glass bottle
10 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 43760 external link
Other Notes
For the modification and quantitative detection of sulfhydryl groups;1 Re-examination of molar absorption coefficient;2,3 Derivatization of thiols for HPLC.4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Deakin, H., et al., Biochem. J. , 89 : 296 (1963).
  • • Reacts with free thiol groups to form a highly colored (yellow) thiolate anion: Arch. Biochem. Biophys., 82, 70 (1959); used for quantitative determination of thiols. Also used in chromogenic assay of acetylcholinesterase: Enzyme Assays, R. Eisenthal and M. J. Danson, Eds., OUP, Oxford (1992), p81.
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PATENTS

PATENTS

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INTERNET

INTERNET

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