Phenolphthalein sodium (CED0003770)

Record Information
Version1.0
Creation Date2026-04-04 19:39:35 UTC
Update Date2026-05-20 19:36:40 UTC
SynCED IDCED0003770
Secondary Accession Numbers
  • CHEM079746
Identification
Common NamePhenolphthalein sodium
ClassSmall Molecule
Description
Phenolphthalein sodium belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized as a benzenoid with the chemical formula C20H14O4 and an average molecular weight of 362.29 g/mol.
Contaminant Type
  • Phenolic Antioxidant
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H14O4
Average Molecular Mass362.292 g/mol
Monoisotopic Mass318.089 g/mol
CAS Registry Number5768-87-6
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Na+].[Na+].[O-]C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C([O-])C=C1
InChI IdentifierInChI=1/C20H14O4.2Na/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24;;/h1-12,21H,(H,23,24);;/q;2*+1/p-2
InChI KeyHAWFSFZXNWBZRU-UHFFFAOYSA-L
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
215.0 Log mg/kg [120:380]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000491Industrial manufacturing & chemical processingNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)
Prediction Confidence Score
0.451
Applicability Domain
0.697
Statistical Significance
6.10e-04
Supporting Reference Compounds
33
E-value
4.7488
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP0A884Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.407
Applicability Domain
0.697
Statistical Significance
3.00e-05
Supporting Reference Compounds
7
E-value
0.233548
Click to view 3D structureThymidylate synthaseP0CS13Cryptococcus neoformans var. neoformans B-3501APredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.396
Statistical Significance
4.00e-05
Supporting Reference Compounds
7
E-value
0.311397
Click to view 3D structureThymidylate synthaseC3SWJ7Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.396
Statistical Significance
7.10e-04
Supporting Reference Compounds
24
E-value
5.52729
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.697
Statistical Significance
0.0011
Supporting Reference Compounds
51
E-value
8.40772
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseQ834R3Enterococcus faecalis (strain ATCC 700802 / V583)Predicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.697
Statistical Significance
2.00e-05
Supporting Reference Compounds
3
E-value
0.155698
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.697
Statistical Significance
0.0078
Supporting Reference Compounds
125
E-value
60.411
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.697
Statistical Significance
0.0213
Supporting Reference Compounds
201
E-value
166.052
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
60
E-value
16.504
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP00374HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.396
Statistical Significance
0.01
Supporting Reference Compounds
156
E-value
77.6935
Mothers against decapentaplegic homolog 3 structureClick to view 3D structureMothers against decapentaplegic homolog 3P84022HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.452
Statistical Significance
3.60e-04
Supporting Reference Compounds
17
E-value
2.80257
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0654
Supporting Reference Compounds
241
E-value
509.523
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0127
Supporting Reference Compounds
112
E-value
99.0242
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0184
Supporting Reference Compounds
104
E-value
143.32
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0227
Supporting Reference Compounds
108
E-value
176.718
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.283 Low confidence
Statistical Significance
0.1088
Supporting Reference Compounds
296
E-value
847.233
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0164
Supporting Reference Compounds
55
E-value
128.062
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
8
E-value
10.4318
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.452
Statistical Significance
0.486
Supporting Reference Compounds
825
E-value
3783.86
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.273 Low confidence
Statistical Significance
0.1861
Supporting Reference Compounds
315
E-value
1449.16
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.281 Low confidence
Statistical Significance
0.016
Supporting Reference Compounds
45
E-value
124.714
NAD-dependent histone deacetylase SIR2 structureClick to view 3D structureNAD-dependent histone deacetylase SIR2P06700Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.237 Low confidence
Statistical Significance
6.60e-04
Supporting Reference Compounds
1
E-value
5.13805
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.263 Low confidence
Statistical Significance
0.1015
Supporting Reference Compounds
215
E-value
790.092
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.281 Low confidence
Statistical Significance
0.1754
Supporting Reference Compounds
234
E-value
1365.48
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.263 Low confidence
Statistical Significance
0.5943
Supporting Reference Compounds
1157
E-value
4626.42
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available