Phenol, sodium salt (CED0000532)

Record Information

Version

1.0

Creation Date

2016-05-19 03:16:43 UTC

Update Date

2026-04-05 17:32:16 UTC

Accession Number

CHEM010108

Identification

Common Name

Phenol, sodium salt

Class

Small Molecule

Description

Phenol, sodium salt is an organic compound with the formula C6H5NaO and an average molecular weight of 116.09 g/mol. Phenol, sodium salt belongs to the phenoxides, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized within the superclass of benzenoids. In industrial applications, this compound is used as a biocide.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium carbolate	ChEBI
Sodium phenate	ChEBI
Sodium phenoxide	ChEBI
Sodium carbolic acid	Generator
Sodium phenic acid	Generator
Sodium phenolic acid	Generator
Carbolic acid	MeSH
Phenol	MeSH
Phenol, sodium salt	MeSH
Phenolate sodium	MeSH
Carbol	MeSH
Hydroxybenzene	MeSH
Phenolate, sodium	MeSH
Sodium phenolate	MeSH

Chemical Formula

C₆H₅NaO

Average Molecular Mass

116.095 g/mol

Monoisotopic Mass

116.024 g/mol

CAS Registry Number

139-02-6

IUPAC Name

sodium benzenolate

Traditional Name

sodium phenolate

SMILES

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

InChI Identifier

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

InChI Key

NESLWCLHZZISNB-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxides

Direct Parent

Phenoxides

Alternative Parents

Substituents

Phenoxide
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenolate (CHEBI:52476 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.99 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.67	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.59 m³·mol⁻¹	ChemAxon
Polarizability	9.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-cadc65ca7c3a5637e55e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-2e4fc0b576ace4e6ee7c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-9100000000-3432192c16bd1b4548ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-6fb457430c69492de8e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-6e01ea37bb2e0a5c1e34	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0j4i-9300000000-58072c163bef5772a093	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
260.0	Log mg/kg	[150:460]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	316.613
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	356.939
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	176.095
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	576.785
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	374.688
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	30.6726
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	92.8741
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	244.213
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2189.59
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	47.6437
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	148.225
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	173.137
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3496.52
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	663.976
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	750.077
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1323.36
Click to view 3D structure	Chymotrypsinogen A	P00766	Bos taurus	Predicted (SEA)	141.608
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	42.0386
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	109.534
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	1183.07
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	13.3901
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	5111.97
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	238.997
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	105.641