Phosphoric acid, monophenyl ester (CED0026036)

Record Information
Version1.0
Creation Date2016-05-19 04:33:47 UTC
Update Date2026-05-14 17:49:09 UTC
Accession NumberCHEM014656
Identification
Common NamePhosphoric acid, monophenyl ester
ClassSmall Molecule
Description
Phosphoric acid, monophenyl ester (C6H7O4P) is a chemical compound with an average molecular weight of 174.09 g/mol. Phosphoric acid, monophenyl ester belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This compound has been identified in or released from 26 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, contacts, and electric switches, among eight other sources. It is found in building and construction materials such as ceilings, floors, roofs, and sunshades awnings or outside screens. In the realm of household cleaning and consumer products, it is linked to bleaching agents, cigar cigarettes, perfumes within detergents and soaps, pipe accessories, and tobacco pipes, plus one additional source. Furthermore, it is present in indoor air via air, dust and atmospheric transport, and is associated with the preparation of malt in food, food processing and cookware. The recorded route of exposure for phosphoric acid, monophenyl ester is inhalation. Regarding its biological activity, the compound has one recorded protein target, acting as an inhibitor of Proto-oncogene tyrosine-protein kinase Src (SRC).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
MonophenylphosphateChEBI
Phenolic phosphateChEBI
Phenylphosphoric acidChEBI
Phosphoric acid, monophenyl esterChEBI
Monophenylphosphoric acidGenerator
Phenolic phosphoric acidGenerator
Phosphate, monophenyl esterGenerator
Phenylphosphate, disodium saltMeSH
Phenylphosphate, dipotassium saltMeSH
Phenylphosphate, ion (2-)MeSH
Phenylphosphate, monopotassium saltMeSH
PhenylphosphateChEBI
Phenyl phosphoric acidGenerator
Chemical FormulaC6H7O4P
Average Molecular Mass174.091 g/mol
Monoisotopic Mass174.008 g/mol
CAS Registry Number701-64-4
IUPAC Namephenoxyphosphonic acid
Traditional Namephenylphosphate
SMILESOP(O)(=O)OC1=CC=CC=C1
InChI IdentifierInChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChI KeyCMPQUABWPXYYSH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhenyl phosphates
Alternative Parents
Substituents
  • Phenyl phosphate
  • Phenoxy compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility7.64 g/LALOGPS
logP0.67ALOGPS
logP1.02ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-01p9-2891000000-e37a5c165b555c9aee43Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-006w-9400000000-f20da8de0d0ccb24c2f2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00fr-5900000000-7551784761881028ac35Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-b98ca16de2cca2c926b9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-5ad20d90b6714cc35dbfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-9cb2fefadcb1731e3384Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-b7d118daff9fa001d2cdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0900000000-4528fa033369efb85555Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-1900000000-0c431114e864fde60cdbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00lr-3900000000-f84099310300fe9824f2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-4900000000-873a33370f85ee2b2525Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014u-9500000000-b1fa95f3fe9d70a6f780Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-1f84920bd3219dfd50aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9200000000-ad773636ed112565c058Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-e79ccba868d3ad6dbc14Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-6c11d80d408f686407e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-900f61fe0476f10532baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6y-9100000000-c7763e911cb7d2580814Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9400000000-4e2705e3045363184592Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9100000000-c52dc8fd0ac28e0dcdf0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-8d742ab79df185efad80Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2500.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
626Rocking HorsesRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2Q6P549Mus musculusPredicted (SEA)0.155698
Type II inositol 1,4,5-trisphosphate 5-phosphatase structureClick to view 3D structureType II inositol 1,4,5-trisphosphate 5-phosphataseP32019HumansPredicted (SEA)0.155698
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)0.311397
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)90.85
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 structureClick to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2O15357HumansPredicted (SEA)0.0778492
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)116.385
Click to view 3D structureInositol polyphosphate-5-phosphatase AQ14642HumansPredicted (SEA)0.389246
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)163.094
Alpha-L-iduronidase structureClick to view 3D structureAlpha-L-iduronidaseP35475HumansPredicted (SEA)0.233548
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)210.894
Kallikrein-1 structureClick to view 3D structureKallikrein-1P06870HumansPredicted (SEA)89.2931
Kallikrein-4 structureClick to view 3D structureKallikrein-4Q9Y5K2HumansPredicted (SEA)58.3091
Kallikrein-8 structureClick to view 3D structureKallikrein-8O60259HumansPredicted (SEA)18.606
Kallikrein-2 structureClick to view 3D structureKallikrein-2P20151HumansPredicted (SEA)27.3251
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)113.271
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)395.785
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)344.638
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)186.215
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)292.713
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)72.789
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)370.484
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)557.556
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)282.826
Prostatic acid phosphatase structureClick to view 3D structureProstatic acid phosphataseP15309HumansPredicted (SEA)1.86838
Click to view 3D structureGIM-1 proteinQ704V1Pseudomonas aeruginosaPredicted (SEA)11.0546
Concentrations
Not Available
External Links
DrugBank IDDB03298
HMDB IDHMDB0256445
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID12267
ChEBI ID37548
PubChem Compound IDNot Available
Kegg Compound IDC02734
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21242086
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22827777
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23542237
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7390970