Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester (CED0172101)

Record Information
Version1.0
Creation Date2016-05-19 03:16:51 UTC
Update Date2026-08-22 12:08:36 UTC
Accession NumberCHEM010116
Identification
Common NamePhosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester
ClassSmall Molecule
Description
Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. With an average molecular weight of 686.70 g/mol, Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester is a heavy molecule. It has the chemical formula C38H40O8P2. This compound is found in or released from two recorded sources: drinking water (drinking water & water supply) and indoor air (air, dust & atmospheric transport). Recorded exposure routes include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H40O8P2
Average Molecular Mass686.700 g/mol
Monoisotopic Mass686.220 g/mol
CAS Registry Number139189-30-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C(C(=CC=C1)C)OP(=O)(OC2=CC(=CC=C2)OP(=O)(OC3=C(C=CC=C3C)C)OC4=C(C=CC=C4C)C)OC5=C(C=CC=C5C)C
InChI IdentifierInChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3
InChI KeyYOLFSLXHLNWPKG-UHFFFAOYSA-N
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
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
896.0Log mg/kg[500:1600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, 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 structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)0.0778492
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)44.7633
Click to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2Q6P549Mus musculusPredicted (SEA)0.856341
Type II inositol 1,4,5-trisphosphate 5-phosphatase structureClick to view 3D structureType II inositol 1,4,5-trisphosphate 5-phosphataseP32019HumansPredicted (SEA)0.856341
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1827.35
Voltage-dependent T-type calcium channel subunit alpha-1H structureClick to view 3D structureVoltage-dependent T-type calcium channel subunit alpha-1HO95180HumansPredicted (SEA)987.751
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)1077.98
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)4103.28
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)6248.96
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)2884.47
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)42.5057
D-alanyl-D-alanine carboxypeptidase structureClick to view 3D structureD-alanyl-D-alanine carboxypeptidaseP39045Actinomadura sp. (strain R39)Predicted (SEA)48.6558
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)4834.28
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)4777.92
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)4652.11
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)5100.91
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)1081.33
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)877.828
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2828.65
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)4336.05
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)5297.02
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)4786.01
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)5202.9
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)5025.63
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)4791.78
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available