ContaminantDB: Tris(p-t-butylphenyl) phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:42:38 UTC

Update Date

2016-11-09 01:15:08 UTC

Accession Number

CHEM015070

Identification

Common Name

Tris(p-t-butylphenyl) phosphate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tris(4-tert-butylphenyl) phosphoric acid	Generator

Chemical Formula

C₃₀H₃₉O₄P

Average Molecular Mass

494.612 g/mol

Monoisotopic Mass

494.259 g/mol

CAS Registry Number

78-33-1

IUPAC Name

tris(4-tert-butylphenyl) phosphate

Traditional Name

tris(4-tert-butylphenyl) phosphate

SMILES

CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC2=CC=C(C=C2)C(C)(C)C)C=C1

InChI Identifier

InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3

InChI Key

LORSVOJSXMHDHF-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
Phenylpropane
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

Not Available

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	0.00014 g/L	ALOGPS
logP	7.61	ALOGPS
logP	9.72	ChemAxon
logS	-6.6	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	9	ChemAxon
Refractivity	143.43 m³·mol⁻¹	ChemAxon
Polarizability	55.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0201900000-cb80b6e235a222750318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0900400000-11d6f9065065652ed2f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-42340bacda7644e8bec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-4b14694ea89a1dc846bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0200900000-ca68c96030d3d619d97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-49aa0d7ffe43ad3bd221	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

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6530

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tris(p-t-butylphenyl) phosphate (CHEM015070)

Structure for CHEM015070: Tris(p-t-butylphenyl) phosphate