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Details

Stereochemistry ACHIRAL
Molecular Formula C6H5O.Na
Molecular Weight 116.0931
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PHENOLATE SODIUM

SMILES

[Na+].[O-]C1=CC=CC=C1

InChI

InChIKey=NESLWCLHZZISNB-UHFFFAOYSA-M
InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1

HIDE SMILES / InChI
Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C6H5O
Molecular Weight 93.1033
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description
Curator's Comment: description was created based on several sources, including https://www.drugbank.ca/drugs/DB03255

There is not much information about ammonium phenolate. It is known, that this a salt of phenol and it is toxic if swallowed and is toxic in contact with skin.

CNS Activity

CNS Penetrant
2588
Curator's Comment: Oral ingestion or extensive application to skin can cause systemic toxicity, manifested primarily by CNS and cardiovascular effects; death may result.

Originator

Runge, F.F.
3
Sources: Phenol was discovered in 1834 by Friedlieb Ferdinand Runge, who extracted it (in impure form) from coal tar
Curator's Comment: http://babel.hathitrust.org/cgi/pt?id=wu.89048351654;view=1up;seq=81

Approval Year

1921
1468
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Approved
8583
PHENOL 1.4%

Approved Use

Temporarily relieves sore throat pain, sore mouth, pain associated with canker sores, minor mouth irritation.
Curative
Approved
8583
Unknown

Approved Use

Treatment of ingrown nails
PubMed

PubMed

TitleDatePubMed
Reaction of human myoglobin and H2O2. Electron transfer between tyrosine 103 phenoxyl radical and cysteine 110 yields a protein-thiyl radical.
2001-05-11
Bimetallic reactivity. Preparation and properties of bimetallic complexes formed by binucleating ligands bearing 4- and 6-coordinate sites.
2001-04-23
Ketene reactions with the aminoxyl radical tempo: preparative, kinetic, and theoretical studies.
2001-04-20
A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
2001-04-13
Acid dissociation constant, a potential physicochemical factor in the inhibition of the enzyme estrone sulfatase (ES).
2001-04-09
Two-week (ten-day) inhalation toxicity and two-week recovery study of phenol vapor in the rat.
2001-04-06
Protein dynamics control proton transfers to the substrate on the His72Asn mutant of p-hydroxybenzoate hydroxylase.
2001-04-03
Generation and propagation of radical reactions on proteins.
2001-04-02
Research of quality indices for cold-smoked salmon using a stepwise multiple regression of microbiological counts and physico-chemical parameters.
2001-04
Extensive deproteinization of Dictyostelium discoideum RNase P reveals a new catalytic activity.
2001-04
Stability analysis of the biodegradation of mixed wastes in a continuous bioreactor with cell recycle.
2001-04
On-line flow sample stacking in a flow injection analysis-capillary electrophoresis system: 2000-fold enhancement of detection sensitivity for priority phenol pollutants.
2001-03-30
Density functional study of tetraphenolate and calix[4]arene complexes of early transition metals.
2001-03-26
Binding of substituted phenol and aniline derivatives to the corn protein zein studied by high-performance liquid chromatography.
2001-03-25
Phenol derivatives accelerate inactivation kinetics in one inactivation-deficient mutant human skeletal muscle Na(+) channel.
2001-03-23
[Features of extracting phenol and 4-methylphenol from aqueous solutions].
2001-03-21
Simultaneous quantification of neutral and acidic pharmaceuticals and pesticides at the low-ng/l level in surface and waste water.
2001-03-16
Microionization constants: novel approach for the determination of the zwitterionic equilibrium of hydroxyphenylalkylamines by photometric titration.
2001-03-14
Fast determination of phenols in contaminated soils.
2001-03-09
Photo-Fries rearrangements of phenyl phenylacylates in polyethylene films: comparison of reactivity and selectivity with 1-naphthyl phenylacylates.
2001-03-09
Electrochemical and ferromagnetic couplings in 4,4',4' '-(1,3,5-benzenetriyl)tris(phenoxyl) radical formation.
2001-03-09
A new phenoxyacetate-based linker system for the solid-phase synthesis of oligosaccharides.
2001-03-08
The effects of phenolic components of tea on the production of pro- and anti-inflammatory cytokines by human leukocytes in vitro.
2001-03-07
Determination of tartaric acid in wines by FIA with tubular tartrate-selective electrodes.
2001-03-01
Comparative QSAR: on the toxicology of the phenolic OH moiety.
2001-03
Recurrence of curetted and bone-grafted giant-cell tumours with and without adjuvant phenol therapy.
2001-03
Airway responses to a diluent used in the methacholine challenge test.
2001-03
Isolation of genomic DNA from feathers.
2001-03
Pincer nails: definition and surgical treatment.
2001-03
Acting with awareness and care.
2001-03
Protection against nitrofurantoin-induced oxidative stress by coelenterazine analogues and their oxidation products in rat hepatocytes.
2001-03
A directed approach to the selection of bacteria with enhanced catabolic activity.
2001-03
Optimization of random amplification of polymorphic DNA analysis for molecular subtyping of Escherichia coli O157.
2001-03
Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens.
2001-03
Different generation of inhibitors against gallic acid-induced apoptosis produces different sensitivity to gallic acid.
2001-03
Relationship between effects of phenolic compounds on the generation of free radicals from lactoperoxidase-catalyzed oxidation of NAD(P)H or GSH and their DPPH scavenging ability.
2001-03
Antioxidant activity of resveratrol compared with common food additives.
2001-03
Neural mechanisms involved in the delay of gastric emptying and gastrointestinal transit of liquid after thoracic spinal cord transection in awake rats.
2001-02-20
Ab initio and density functional theory studies for the explanation of the antioxidant activity of certain phenolic acids.
2001-02
Structural determinants for AMPA agonist activity of aryl or heteroaryl substituted AMPA analogues. Synthesis and pharmacology.
2001-02
Comparative contents of dietary fiber, total phenolics, and minerals in persimmons and apples.
2001-02
Flavonoids as peroxynitrite scavengers: the role of the hydroxyl groups.
2001-02
Dendrimeric organochalcogen catalysts for the activation of hydrogen peroxide: improved catalytic activity through statistical effects and cooperativity in successive generations.
2001-01-10
Experimental and computational mapping of the binding surface of a crystalline protein.
2001-01
Modified phenol chemical face peels: recognizing the role of application technique.
2001-01
Hypothesis: phenol and hydroquinone derived mainly from diet and gastrointestinal flora activity are causal factors in leukemia.
2001-01
Expression of LRP and MDR1 in locally advanced breast cancer predicts axillary node invasion at the time of rescue mastectomy after induction chemotherapy.
2001
Decomposition of hazardous organic materials in the solidification/stabilization process using catalytic-activated carbon.
2001
Polymorphisms in the Mn-SOD and EC-SOD genes and their relationship to diabetic neuropathy in type 1 diabetes mellitus.
2001
Fungal virulence studies come of age.
2001
Patents

Patents

US3159635
3
US3304225
3

Sample Use Guides

In Vivo Use Guide
Phenol spray for sore throat should be applied to affected area. Allow to remain in place for at least 15 seconds, then spit out. Use every 2 hours.
Route of Administration: Topical
In Vitro Use Guide
Curator's Comment: The interaction between phenol molecules, both in their undissociated and dissociated states, and cationic dioctadecyl dimethylammonium chloride (DODAC) vesicles were thoroughly investigated using NMR techniques. In particular, diffusion and relaxation measurements, combined with the two sites Kärger model, were used to evaluate the exchange dynamics and the binding of the aromatic molecules to the vesicles. The results reveal that, besides concentration and vesicle preparation method, pH conditions have the biggest impact on the phenol sorption behavior. Although the dissociated form of phenol formed at high pH is more hydrophilic, the results indicated that phenol-DODAC interactions were largely favored in basic conditions as a consequence of the strong electrostatic interaction between the phenolate anions and the cationic surfactant headgroup.
The ability of a number of phenolic disinfectants to cause leakage of cell contents of Escbericbia coli was studied by exposing cells of the latter that had been labeled by incubating with C14 glutamate. Release of cell contents, as indicated by release of radioactivity, was found to be to be caused by phenol with IC50 below 6.25 mg/ml.
Substance Class Chemical
Created
by admin
on Mon Mar 31 18:24:15 GMT 2025
Edited
by admin
on Mon Mar 31 18:24:15 GMT 2025
Record UNII
4NC0T56V35
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PHENOLATE SODIUM
HSDB   USAN  
USAN  
Official Name English
SODIUM PHENOXIDE
INCI  
INCI  
Preferred Name English
PHENOL SODIUM SALT [MI]
Common Name English
PHENOLATE SODIUM [HSDB]
Common Name English
Sodium phenolate
Systematic Name English
PHENOL, SODIUM SALT
Common Name English
PHENOLATE SODIUM [USAN]
Common Name English
Classification Tree Code System Code
EPA PESTICIDE CODE 64002
Created by admin on Mon Mar 31 18:24:15 GMT 2025 , Edited by admin on Mon Mar 31 18:24:15 GMT 2025
NCI_THESAURUS C28394
Created by admin on Mon Mar 31 18:24:15 GMT 2025 , Edited by admin on Mon Mar 31 18:24:15 GMT 2025
Code System Code Type Description
ECHA (EC/EINECS)
205-347-3
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PRIMARY
ChEMBL
CHEMBL14060
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PRIMARY
MERCK INDEX
m8624
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PRIMARY Merck Index
DAILYMED
4NC0T56V35
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PRIMARY
CHEBI
52476
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PRIMARY
NCI_THESAURUS
C82320
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PRIMARY
PUBCHEM
4445035
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PRIMARY
RXCUI
1495317
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PRIMARY RxNorm
EVMPD
SUB23138
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PRIMARY
EPA CompTox
DTXSID4027072
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PRIMARY
FDA UNII
4NC0T56V35
Created by admin on Mon Mar 31 18:24:15 GMT 2025 , Edited by admin on Mon Mar 31 18:24:15 GMT 2025
PRIMARY
CAS
139-02-6
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PRIMARY
SMS_ID
100000089911
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PRIMARY
HSDB
5623
Created by admin on Mon Mar 31 18:24:15 GMT 2025 , Edited by admin on Mon Mar 31 18:24:15 GMT 2025
PRIMARY
WIKIPEDIA
Sodium phenoxide
Created by admin on Mon Mar 31 18:24:15 GMT 2025 , Edited by admin on Mon Mar 31 18:24:15 GMT 2025
PRIMARY
Related Record Type Details
Structure of Phenol
PARENT -> SALT/SOLVATE
Related Record Type Details
Structure of Phenol
ACTIVE MOIETY
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