ChemFOnt: Showing chemical card for 4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid (CFc000237469)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:51 UTC

Chemfont ID

CFc000237469

Molecule Identification

Common Name

4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid

Definition

SCHEMBL385209 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 very few articles have been published on SCHEMBL385209.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate	Generator

Chemical Formula

C₇H₂N₂O₆S₂

Average Molecular Weight

274.22

Monoisotopic Molecular Weight

273.93542814

IUPAC Name

4,5-dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid

Traditional Name

4,5-dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=C(C2=C1SS2)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H2N2O6S2/c10-7(11)2-1-3(8(12)13)4(9(14)15)6-5(2)16-17-6/h1H,(H,10,11)

InChI Key

RJRIXRJFUIMVPU-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
Nitroaromatic compound
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic salt
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.09 g/L	ALOGPS
logP	1.76	ALOGPS
logP	2.12	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	123.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.15 m³·mol⁻¹	ChemAxon
Polarizability	21.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257945

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10775895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18521482

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid (CFc000237469)

MOL for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

3D MOL for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

3D SDF for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

3D-SDF for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

PDB for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

3D PDB for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

SMILES for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

INCHI for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

Structure for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)

3D Structure for CFc000237469 (4,5-Dinitro-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylic acid)