structural formula

business number	01ft
molecular formula	c14h8n2o8s2
molecular weight	396.35
label	5,5’dithiobis(2-nitrobenzoic acid), 6,6′-dinitro-3,3′-dithiobenzoic acid, 3-carboxy-4-nitrophenyl disulfide, 6,6′-dinitro-3,3′-dithiodibenzoic acid, bis(3-carboxy-4-nitrophenyl)disulfide, dtnb, ellman’s reagent, [-sc6h3(no2)co2h]2, enzymes·proteins·peptides

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:69-78-3

mdl number:mfcd00007140

einecs number:200-714-4

rtecs number:dg9650000

brn number:1896821

pubchem number:24894189

physical property data

1. character:off-white or yellow powder.
2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml ,air=1): unsure

4. melting point (ºc):240-245 (dec.)(lit.)

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc, 5.2kpa): unsure

7. refractive index:not sure

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. saturated vapor pressure (kpa,60ºc): unsure

13. heat of combustion (kj/mol): unsure

14. critical temperature (ºc): unsure

15. critical pressure (kpa): unsure

16. oil and water (octanol/log value of water) partition coefficient: uncertain

17. explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: slightly soluble in acetic acid and water .

toxicological data

acute toxicity: mouse abdominal ld50: 2080 mg/kg;

ecological data

none

molecular structure data

none

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.7

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 10

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6. topological molecule polar surface area 217

7. number of heavy atoms: 26

8. surface charge: 0

9. complexity: 528

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be sealed and stored in a cool, dry place.

synthesis method

none

purpose

for biochemical research. determination of thiol groups. monitoring of organophosphorus pesticide poisoning (cholinesterase assay)  

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