Phenol Red sodium salt (CED0001287)

Record Information

Version

1.0

Creation Date

2016-05-22 04:46:01 UTC

Update Date

2026-05-20 19:39:42 UTC

SynCED ID

CED0001287

Secondary Accession Numbers

CHEM017941

Identification

Common Name

Phenol Red sodium salt

Class

Small Molecule

Description

Phenol Red sodium salt belongs to the benzofuranones, a subclass of benzofurans within the organic compounds. It is an organoheterocyclic compound with the formula C19H13NaO5S and an average molecular weight of 376.36 g/mol.

Contaminant Type

Phenolic Antioxidant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1-benzoxathiol-3-yl]benzen-1-olic acid	Generator
Sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]benzen-1-olic acid	Generator

Chemical Formula

C₁₉H₁₃NaO₅S

Average Molecular Mass

376.360 g/mol

Monoisotopic Mass

376.038 g/mol

CAS Registry Number

34487-61-1

IUPAC Name

sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl]benzen-1-olate

Traditional Name

sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]benzenolate

SMILES

[Na+].OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC=C([O-])C=C1

InChI Identifier

InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1

InChI Key

HKHYOKBQJILTEI-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Benzofuranone
Phthalide
Benzoxathiole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Phenoxide
Monocyclic benzene moiety
Organosulfonic acid ester
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic alkali metal salt
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic salt
Organic sodium salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.0091 g/L	ALOGPS
logP	3.26	ALOGPS
logP	4.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.67 m³·mol⁻¹	ChemAxon
Polarizability	34.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0019000000-1af5a0226a9756c6dfbb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1239000000-41c56c7522bd639aade6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-11os-6921000000-067569e911473a7f01cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0029000000-96bde5b829ae69ffcfcf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-4059000000-c92bd37b55ec27c5c17a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-8091000000-0bfe5cc78579e65e4a29	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2357.0 Log mg/kg [1300:4200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000491		Industrial manufacturing & chemical processing	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.455 Statistical Significance 0.0031 Supporting Reference Compounds 33 E-value 23.9776
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.455 Statistical Significance 0.0513 Supporting Reference Compounds 201 E-value 399.289
Click to view 3D structure	Thymidylate synthase	P0A884	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.455 Statistical Significance 2.40e-04 Supporting Reference Compounds 7 E-value 1.86838
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.321 Statistical Significance 0.0043 Supporting Reference Compounds 24 E-value 33.4752
Click to view 3D structure	Thymidylate synthase	P0CS13	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.321 Statistical Significance 3.20e-04 Supporting Reference Compounds 7 E-value 2.49118
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.455 Statistical Significance 0.0145 Supporting Reference Compounds 51 E-value 112.804
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 1 E-value 42.2721
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.237 Low confidence Statistical Significance 0.333 Supporting Reference Compounds 472 E-value 2592.61
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.237 Low confidence Statistical Significance 0.2564 Supporting Reference Compounds 332 E-value 1996.05
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.237 Low confidence Statistical Significance 0.2945 Supporting Reference Compounds 372 E-value 2292.74
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.227 Low confidence Statistical Significance 0.3493 Supporting Reference Compounds 407 E-value 2718.96
Click to view 3D structure	Thymidylate synthase	Q834R3	Enterococcus faecalis (strain ATCC 700802 / V583)	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.455 Statistical Significance 8.10e-04 Supporting Reference Compounds 3 E-value 6.30579
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.237 Low confidence Statistical Significance 0.0939 Supporting Reference Compounds 64 E-value 731.082
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.244 Low confidence Statistical Significance 0.2675 Supporting Reference Compounds 174 E-value 2082.78
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.3604
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.237 Low confidence Statistical Significance 0.2531 Supporting Reference Compounds 193 E-value 1970.29
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.213 Low confidence Statistical Significance 0.362 Supporting Reference Compounds 242 E-value 2818.3
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.218 Low confidence Statistical Significance 0.3363 Supporting Reference Compounds 114 E-value 2618.15
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.213 Low confidence Statistical Significance 0.3135 Supporting Reference Compounds 172 E-value 2440.65
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.213 Low confidence Statistical Significance 0.2448 Supporting Reference Compounds 157 E-value 1905.98
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.218 Low confidence Statistical Significance 0.1669 Supporting Reference Compounds 84 E-value 1299.23
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.218 Low confidence Statistical Significance 0.1392 Supporting Reference Compounds 88 E-value 1083.58
Click to view 3D structure	Lignostilbene alpha, beta-dioxygenase	O87171	Sphingomonas paucimobilis	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 1 E-value 46.6317
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.216 Low confidence Statistical Significance 0.5319 Supporting Reference Compounds 315 E-value 4140.8
Click to view 3D structure	Cytochrome b-c1 complex subunit 7	P14927	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.226 Low confidence Statistical Significance 0.0195 Supporting Reference Compounds 2 E-value 152.195