ChemFOnt: Showing chemical card for 5,5'-Dithiobis(2-nitrobenzoic acid) (CFc000226738)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:14 UTC

Chemfont ID

CFc000226738

Molecule Identification

Common Name

5,5'-Dithiobis(2-nitrobenzoic acid)

Definition

5,5'-Dithiobis(2-nitrobenzoic acid), also known as ellman's reagent or DTNB, belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. Based on a literature review a small amount of articles have been published on 5,5'-Dithiobis(2-nitrobenzoic acid).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Dinitro-5,5'-dithiodibenzoesaeure	ChEBI
2,2'-Dinitro-5,5'-dithiodibenzoic acid	ChEBI
3,3'-Dithiobis(6-nitrobenzoic acid)	ChEBI
5-(3-Carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoic acid	ChEBI
Dithiobisnitrobenzoic acid	ChEBI
DTNB	ChEBI
Ellman's reagent	ChEBI
2,2'-Dinitro-5,5'-dithiodibenzoate	Generator
3,3'-Dithiobis(6-nitrobenzoate)	Generator
5-(3-Carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoate	Generator
5-(3-Carboxy-4-nitro-phenyl)disulphanyl-2-nitrobenzoate	Generator
5-(3-Carboxy-4-nitro-phenyl)disulphanyl-2-nitrobenzoic acid	Generator
Dithiobisnitrobenzoate	Generator
5,5'-Dithiobis(2-nitrobenzoate)	Generator
5,5'-Dithiobis(nitrobenzoate)	HMDB
Acid, dithionitrobenzoic	HMDB
Dithionitrobenzoic acid	HMDB
Ellman reagent	HMDB
Ellmans reagent	HMDB
Reagent, ellman's	HMDB

Chemical Formula

C₁₄H₈N₂O₈S₂

Average Molecular Weight

396.34

Monoisotopic Molecular Weight

395.972207574

IUPAC Name

5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

Traditional Name

ellman's reagent

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C=CC(SSC2=CC(C(O)=O)=C(C=C2)[N+]([O-])=O)=C1)[N+]([O-])=O

InChI Identifier

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)

InChI Key

KIUMMUBSPKGMOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
M-sulfanylbenzoic acid
M-sulfanylbenzoic acid or derivatives
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Dicarboxylic acid or derivatives
Organic nitro compound
C-nitro compound
Organic disulfide
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organic oxoazanium
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic disulfide (CHEBI:86228 )
nitrobenzoic acid (CHEBI:86228 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	2.69	ALOGPS
logP	3.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	160.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.61 m³·mol⁻¹	ChemAxon
Polarizability	33.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247202

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6018

KEGG Compound ID

Not Available

BioCyc ID

DITHIO-NITROBENZOATE

BiGG ID

Not Available

Wikipedia Link

Ellman's_reagent

METLIN ID

Not Available

PubChem Compound

6254

PDB ID

Not Available

ChEBI ID

86228

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5,5'-Dithiobis(2-nitrobenzoic acid) (CFc000226738)

MOL for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

3D MOL for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

3D SDF for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

3D-SDF for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

PDB for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

3D PDB for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

SMILES for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

INCHI for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

Structure for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))

3D Structure for CFc000226738 (5,5'-Dithiobis(2-nitrobenzoic acid))