AMMONIUM BENZOATE

First marketed in 1921

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H6O2.H3N
Molecular Weight	139.1519
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

N.OC(=O)C1=CC=CC=C1

InChI

InChIKey=VWSRWGFGAAKTQG-UHFFFAOYSA-N

InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3

HIDE SMILES / InChI

Molecular Formula	C7H6O2
Molecular Weight	122.1213
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	H3N
Molecular Weight	17.0305
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: http://www.viacheminc.com/product/ammonium-benzoate/https://ec.europa.eu/health/ph_risk/committees/04_sccp/docs/sccp_o_015.pdf
Curator's Comment: description was created based on several sources, including: http://apps.who.int/medicinedocs/en/d/Jh2918e/24.2.html | http://www.wikidoc.org/index.php/Benzoic_acid | http://www.who.int/ipcs/publications/cicad/cicad26_rev_1.pdf | https://www.ewg.org/skindeep/ingredient/700679/BENZOIC_ACID/

Benzoic acid is a natural ingredient occurring in many foodstuffs and in plant extracts. Benzoic acid, its salts and esters are used as preservatives in cosmetic products, with a maximum concentration of 0.5 %. Benzoic acid and sodium benzoate are on the FDA list of substances that are generally recognized as safe (GRAS). Both may be used as antimicrobial agents, flavouring agents and as adjuvants with a current maximum level of 0.1% in food. Benzoic acid is a constituent of Whitfield Ointment, which is used for the treatment of fungal skin diseases such as tinea, ringworm, and athlete's foot. Adverse effect of Whitfield Ointment: occasionally, a localized mild inflammatory response occurs.

CNS Activity

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Glycolysis / Gluconeogenesis 8 Target ID: map00010 Sources: https://www.ncbi.nlm.nih.gov/pubmed/1785916	Inhibitor 8504

Conditions

Condition	Modality	Highest Phase	Product
Unknown 2596
Tinea pedis 28 Sources: http://apps.who.int/medicinedocs/en/d/Jh2918e/24.2.html	Curative	Approved 8583	Whitfield’s ointment Approved Use Treatment of mild superficial fungal infections, particularly tinea pedis, tinea corporis and, occasionally, tinea capitis.
Tinea capitis 4 Sources: http://apps.who.int/medicinedocs/en/d/Jh2918e/24.2.html	Curative	Approved 8583	Whitfield’s ointment Approved Use Treatment of mild superficial fungal infections, particularly tinea pedis, tinea corporis and, occasionally, tinea capitis.
Hyperammonemia 4 Sources: https://www.drugs.com/cons/ucephan.html	Primary	Approved 8583	UCEPHAN Approved Use Sodium benzoate and sodium phenylacetate combination is used to treat a condition caused by too much ammonia in the blood (hyperammonemia). Launch Date 1987

C_max

Value	Dose	Co-administered	Analyte	Population
99.7 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/	40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered:		BENZOIC ACID plasma	Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED

AUC

Value	Dose	Co-administered	Analyte	Population
104.4 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/	40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered:		BENZOIC ACID plasma	Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED

T_1/2

Value	Dose	Co-administered	Analyte	Population
0.5 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/	40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered:		BENZOIC ACID plasma	Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED

Sourcing

Vendor/Aggregator	ID	URL
ChEBI	CHEBI:30746	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30746
ChemicalBook	CB8698780	https://www.chemicalbook.com/ChemicalProductProperty_EN_CB8698780
eMolecules	478490	https://www.emolecules.com/cgi-bin/more?vid=478490
MolPort	MolPort-000-871-563	https://www.molport.com/shop/molecule-link/MolPort-000-871-563
ZINC	ZINC000000001011	http://zinc15.docking.org/substances/ZINC000000001011

PubMed

Title	Date	PubMed
The role of Cys108 in Trigonopsis variabilis d-amino acid oxidase examined through chemical oxidation studies and point mutations C108S and C108D.	2010-07	20193780
Mutagenicity of electrophilic N-acyloxy-N-alkoxyamides.	2001-07-25	11423351
A novel pathway of aerobic benzoate catabolism in the bacteria Azoarcus evansii and Bacillus stearothermophilus.	2001-07-06	11306574
Characterization of the reaction mechanism for the XL-I form of bovine liver xenobiotic/medium-chain fatty acid:CoA ligase.	2001-07-01	11415461
Differential effects of naturally occurring isothiocyanates on the activities of cytochrome P450 2E1 and the mutant P450 2E1 T303A.	2001-07-01	11414690
Oral agents for the treatment of type 2 diabetes mellitus: pharmacology, toxicity, and treatment.	2001-07	11423816
m-Iodobenzoic acid complexes with selected metals: molecular structure and antimicrobial activity.	2001-06	11409997
Mineralization of 2,4-D, mecoprop, isoproturon and terbuthylazine in a chalk aquifer.	2001-06	11407030
Reactions of O*- with methyl benzoate: a negative ion chemical ionization and Fourier transform ion cyclotron resonance study.	2001-06	11401160
N-hydroxybenzenecarboximidic acid derivatives: a new class of nitroxyl-generating prodrugs.	2001-06	11384201
Contact allergy to balsam of Peru. II. Patch test results in 102 patients with selected balsam of Peru constituents.	2001-06	11381345
A multicenter study of patch test reactions with dental screening series.	2001-06	11381343
Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (R,R)-O,O'-dibenzoyltartaric acid.	2001-06	11373403
Hepatic uptake and metabolism of benzoate: a multiple indicator dilution, perfused rat liver study.	2001-06	11352805
The loading module of rifamycin synthetase is an adenylation-thiolation didomain with substrate tolerance for substituted benzoates.	2001-05-22	11352749
Electric field analysis on the improved skin concentration of benzoate by electroporation.	2001-05-21	11337171
Photosensitization of crystalline and amorphous titanium dioxide by platinum(IV) chloride surface complexes.	2001-05-04	11405463
The photochemistry of 2-(1-naphthyl)ethyl benzoates: cycloaddition and intramolecular exciplex formation.	2001-05-04	11325264
Comamonas nitrativorans sp. nov., a novel denitrifier isolated from a denitrifying reactor treating landfill leachate.	2001-05	11411724
Separation of a phenol carboxylating organism from a two-member, strict anaerobic co-culture.	2001-05	11400726
Effect of several organic acids on phosphate adsorption by variable charge soils of central China.	2001-05	11392751
Tyrosine and phenylalanine catabolism by Lactobacillus cheese flavor adjuncts.	2001-05	11384026
Interaction of the novel anticonvulsant, BIA 2-093, with voltage-gated sodium channels: comparison with carbamazepine.	2001-05	11380566
Analysis for organic residues from aids to polymerization used to make plastics intended for food contact.	2001-05	11358188
Two dimeric CuII benzoate derivatives solvated with acetonitrile.	2001-05	11353245
Modeling the survival of Escherichia coli O157:H7 in apple cider using probability distribution functions for quantitative risk assessment.	2001-05	11347987
The biosynthesis of benzoic acid glucosinolate esters in Arabidopsis thaliana.	2001-05	11336257
Asbestos causes apoptosis in alveolar epithelial cells: role of iron-induced free radicals.	2001-05	11329530
Method for the measurement of antioxidant activity in human fluids.	2001-05	11328833
Separation and determination of flavonoids and other phenolic compounds in cranberry juice by high-performance liquid chromatography.	2001-04-13	11355837
Laterally attached liquid-crystalline polymers as stationary phases in reversed-phase high-performance liquid chromatography. III. Effect of the local anisotropic order on the separation of polycyclic aromatic hydrocarbons.	2001-04-13	11355807
Anaerobic degradation of aromatic compounds coupled to Fe(III) reduction by Ferroglobus placidus.	2001-04	11359514
Specific antioxidant activity of caffeoyl derivatives and other natural phenolic compounds: LDL protection against oxidation and decrease in the proinflammatory lysophosphatidylcholine production.	2001-04	11325231
Triterpene and flavanone glycoside from Rhododendron simsii.	2001-04	11324921
Novel retinoidal tropolone derivatives. Bioisosteric relationship of tropolone ring with benzoic acid moiety in retinoid structure.	2001-04	11310685
Heterogenous and homogenous catalytic oxidation by supported gamma-FeOOH in a fluidized-bed reactor: kinetic approach.	2001-03-15	11347940
Headspace analysis of engine oil by gas chromatography/mass spectrometry.	2001-03-15	11305675
Hippuric acid as a modifier of calcium oxalate crystallisation.	2001-03	11350018
Hippuric acid test using 13C-labelling and NMR spectroscopy.	2001-03	11350017
[Kinetics of in vitro drug release from chitosan and N-alkyl chitosan membranes].	2001-03	11332099
A calorimetrically based method to convert toxic compounds into poly-3-hydroxybutyrate and to determine the efficiency and velocity of conversion.	2001-03	11330720
Geobacter hydrogenophilus, Geobacter chapellei and Geobacter grbiciae, three new, strictly anaerobic, dissimilatory Fe(III)-reducers.	2001-03	11321104
Desulfomonile limimaris sp. nov., an anaerobic dehalogenating bacterium from marine sediments.	2001-03	11321081
Signature metabolites attesting to the in situ attenuation of alkylbenzenes in anaerobic environments.	2001-02-15	11349278
Substrate specificity of human cathepsin D using internally quenched fluorescent peptides derived from reactive site loop of kallistatin.	2001-01-12	11341921
Acid tolerance of Escherichia coli O157:H7 and its survival in apple juice.	2001	11327111
[Studies on the infrared and fluorescence spectra of europium lanthanum-benzoate complexes].	1999-08	15818956
Studies of aflatoxins in Chiang Mai, Thailand.	1992-04	1479782
[Influence of sodium benzoate, p-aminobenzoic acid and ammonium benzoate on the lethal doses of procaine and lidocaine in male rats (author's transl)].	1973-12	4802241
A system of qualitative analysis for the common metals in presence of phosphates, using ammonium benzoate.	1947-10	18895512

Patents

Sample Use Guides

In Vivo Use Guide

Oral/Parenteral Toxicity: oral-rat LD50 825 mg/kg oral-mouse LD50 235 mg/kg intravenous-rabbit LDLo 400 mg/kg

Route of Administration: Other

In Vitro Use Guide

Colorimetric titration of protein thiol groups revealed that in the presence of ammonium benzoate (0.12 mM), the two muteins were not oxidized at cysteines whereas in the wild-type enzyme, one thiol group was derivatized.

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:30:38 GMT 2025` Edited by `admin` on `Mon Mar 31 18:30:38 GMT 2025`
Record UNII	AC80WD7GPF
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

AMMONIUM BENZOATE

Official Name

English

AMMONIUM BENZOICUM

Preferred Name

English

AMMONIUM BENZOATE [HSDB]

Common Name

English

AMMONIUM BENZOATE [MI]

Common Name

English

AMMONIUM BENZOICUM [HPUS]

Common Name

English

NSC-7918

Code

English

Code System Code Type Description

EPA CompTox

DTXSID4041602