ChemFOnt: Showing chemical card for Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester (CFc000228554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:32 UTC

Chemfont ID

CFc000228554

Molecule Identification

Common Name

Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester

Definition

Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review a significant number of articles have been published on Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzoate 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester	Generator

Chemical Formula

C₁₆H₁₃NO₇

Average Molecular Weight

331.28

Monoisotopic Molecular Weight

331.069201763

IUPAC Name

2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl benzoate

Traditional Name

2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(CO[N+]([O-])=O)C=CC=C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H13NO7/c1-11(18)23-15-13(10-22-17(20)21)8-5-9-14(15)24-16(19)12-6-3-2-4-7-12/h2-9H,10H2,1H3

InChI Key

LQGDSTMEWBGZPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Phenol ester
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alkyl nitrate
Organic nitrate
Organic nitro compound
Organic nitric acid or derivatives
Carboxylic acid ester
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0043 g/L	ALOGPS
logP	2.86	ALOGPS
logP	3.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	104.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.5 m³·mol⁻¹	ChemAxon
Polarizability	31.39 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

HMDB0249019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90752661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester (CFc000228554)

MOL for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

3D MOL for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

3D SDF for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

3D-SDF for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

PDB for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

3D PDB for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

SMILES for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

INCHI for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

Structure for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)

3D Structure for CFc000228554 (Benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester)