Tris(4-isopropylphenyl) phosphate (CED0032982)

Record Information
Version1.0
Creation Date2016-06-03 10:06:21 UTC
Update Date2026-08-22 07:35:07 UTC
Accession NumberCHEM042697
Identification
Common NameTris(4-isopropylphenyl) phosphate
ClassSmall Molecule
Description
Tris(4-isopropylphenyl) phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This compound has the chemical formula C27H33O4P and an average molecular weight of 452.53 g/mol. In industrial applications, it is used in plastics, specifically within polyvinyl chloride, polystyrene, and polyurethane. The compound has been identified in or released from 20 recorded sources across various sectors. In aquatic systems and sediments, it is found in freshwater, seawater, groundwater, and surface water. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. Within the wastewater, sanitation, and biosolids sector, it is recorded in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Other sources include marine, shipping, and aquaculture environments, such as bilge water and ballast water, as well as irrigation water used in agriculture and land management. Additionally, it is found in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers, along with three other sectors. Recorded routes of human exposure include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Tris(4-isopropylphenyl) phosphoric acidGenerator
Chemical FormulaC27H33O4P
Average Molecular Mass452.531 g/mol
Monoisotopic Mass452.212 g/mol
CAS Registry Number2502-15-0
IUPAC Nametris[4-(propan-2-yl)phenyl] phosphate
Traditional Nametris(4-isopropylphenyl) phosphate
SMILESCC(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)C)OC2=CC=C(C=C2)C(C)C)C=C1
InChI IdentifierInChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3
InChI KeyANVREEJNGJMLOV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentAryl phosphotriesters
Alternative Parents
Substituents
  • Aryl phosphotriester
  • Phenylpropane
  • Cumene
  • Phenoxy compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.00019 g/LALOGPS
logP6.49ALOGPS
logP8.82ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-9.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity130 m³·mol⁻¹ChemAxon
Polarizability49.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0202900000-0ebf6eab1d604934d46dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900500000-f7dde718016a030be070Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1900000000-8f46ff090c68048ece22Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0108900000-b3e45b81098a47cc9fe2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pw9-0906600000-1e2775e2ee4564497ab1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-0961000000-9aeeb2e5224366d065baNot 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
4065.0Log mg/kg[2300:7200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)0.311397
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)0.311397
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)342.926
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)435.099
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)128.918
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)351.334
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)158.267
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)158.034
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1246.29
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)80.029
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)354.37
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)180.922
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)244.992
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)91.7842
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)1066.53
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1418.65
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)938.628
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)679.779
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)385.12
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)15.492
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)3586.59
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)1354.42
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 structureClick to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2Q6P549Mus musculusPredicted (SEA)1.40129
Type II inositol 1,4,5-trisphosphate 5-phosphatase structureClick to view 3D structureType II inositol 1,4,5-trisphosphate 5-phosphataseP32019HumansPredicted (SEA)1.40129
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1933.31
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID75628
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References