ContaminantDB: TPP

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:32:13 UTC

Update Date

2016-10-28 10:04:46 UTC

Accession Number

CHEM007902

Identification

Common Name

TPP

Class

Small Molecule

Description

An aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphoric acid, triphenyl ester	ChEBI
TPP	ChEBI
Triphenoxyphosphine oxide	ChEBI
Triphenylphosphate	ChEBI
Phosphate, triphenyl ester	Generator
Triphenylphosphoric acid	Generator
Triphenyl phosphoric acid	Generator

Chemical Formula

C₁₈H₁₅O₄P

Average Molecular Mass

326.288 g/mol

Monoisotopic Mass

326.071 g/mol

CAS Registry Number

115-86-6

IUPAC Name

triphenyl phosphate

Traditional Name

triphenyl phosphate

SMILES

O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

InChI Key

XZZNDPSIHUTMOC-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphotriesters

Alternative Parents

Substituents

Aryl phosphotriester
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl phosphate (CHEBI:35033 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.16	ALOGPS
logP	5.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.43 m³·mol⁻¹	ChemAxon
Polarizability	31.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-9043000000-a176102e0ef6a4321433	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-0159-0900000000-e91fc1d5871d49c1bb7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ugi-0594000000-35f784d53311ddeea31f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0960000000-c825b90fc17744aa05c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0159-0900000000-c3d0c11e4677e86ab097	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-004i-0009000000-290ef7952d3180005ab5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-22062e1e299ffe12ee58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-53cc04250f618b7ff996	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Negative	splash10-004i-0009000000-4857bcee1817c9c6169d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0ge9-0190000000-e95b8bf6bbed2ccbdda7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0udi-0920000000-c0367ef0c150bc573208	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0009000000-7a4015fdb1c21030d1d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00o0-0190000000-d568272e6e5c74d6c158	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-1339000000-18c18e5fdcaf8183f044	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-3791000000-3f26c6e622e0f4fef164	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0019000000-0fb15f274469b784ddf9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-1229000000-fe198ca9f0cdf87ed34f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-3791000000-04d7ae0d20d80d7d2515	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0019000000-f9f242a738f0719bd107	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0009000000-acc2798bd96641bb4de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-60cb9f09a629ec27b0c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-835d1b0b9e52b08100ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9001000000-8aace4f42bfa59816f76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-fef0b2841cbbd289e304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-8cdf6dd409f9316ae3c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-9336000000-c3ca5d4166710e3cdcdd	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259262

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Triphenyl_phosphate

Chemspider ID

7988

ChEBI ID

35033

PubChem Compound ID

Not Available

Kegg Compound ID

C14235

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24316320

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24395120

TPP (CHEM007902)

Structure for CHEM007902: TPP