Synonyms

1,3-Phenylene tetraphenyl phosphate | AC-24001 | EINECS 260-830-6 | FT-0653480 | Mark PFK | Tetraphenylresorcinol diphosphate | W-105456 | MFCD01755688 | Tetraphenyl 1,3-phenylene bis(phosphate) | Q61718302 | Tetraphenyl m-phenylene bis(phosphate) | Phosp

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 3-Phenylene tetraphenyl phosphate | AC-24001 | EINECS 260-830-6 | FT-0653480 | Mark PFK | Tetraphenylresorcinol diphosphate | W-105456 | MFCD01755688 | Tetraphenyl 1, 3-phenylene bis(phosphate) | Q61718302 | Tetraphenyl m-phenylene bis(phosphate) | Phosp

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 504756182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756182
• Canonical Smiles: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
• IUPAC Name: (3-diphenoxyphosphoryloxyphenyl) diphenyl phosphate
• InChIKey: OWICEWMBIBPFAH-UHFFFAOYSA-N
• INCHI: 1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H
• Isomeric SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
• PubChem CID: 93311
• Molecular Weight: 574.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphotriesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Phenoxy compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphotriester - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 574.500 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 574.095 Da
• Monoisotopic Mass: 574.095 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 718.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xinwei Wang, Ting Lu, Bin Yang, Jing Cao, Mei Li.  (2024)  Exposure to resorcinol bis (diphenyl phosphate) induces colonization of alien microorganisms with potential impacts on the gut microbiota and metabolic disruption in male zebrafish.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:38719053] [10.1016/j.scitotenv.2024.172892]

2. Peng Zhang, Yaqing Cui, Ren Shi, Jing Wang, Linke Ge, Qinglin Mu.  (2024)  Occurrence and ecological risks of organophosphate esters in the sediments of Hangzhou Bay and the East China Sea.  MARINE POLLUTION BULLETIN,      [PMID:39615336] [10.1016/j.marpolbul.2024.117332]