ContaminantDB: phenyl bis[3-(propan-2-yl)phenyl] phosphate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:52:38 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044205

Identification

Common Name

phenyl bis[3-(propan-2-yl)phenyl] phosphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenyl bis[3-(propan-2-yl)phenyl] phosphoric acid	Generator

Chemical Formula

C₂₄H₂₇O₄P

Average Molecular Mass

410.450 g/mol

Monoisotopic Mass

410.165 g/mol

CAS Registry Number

28109-00-4

IUPAC Name

phenyl bis[3-(propan-2-yl)phenyl] phosphate

Traditional Name

bis(3-isopropylphenyl) phenyl phosphate

SMILES

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

InChI Identifier

InChI=1S/C24H27O4P/c1-18(2)20-10-8-14-23(16-20)27-29(25,26-22-12-6-5-7-13-22)28-24-15-9-11-21(17-24)19(3)4/h5-19H,1-4H3

InChI Key

SQLHDIHSVZELNE-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
Cumene
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	0.00068 g/L	ALOGPS
logP	5.8	ALOGPS
logP	7.58	ChemAxon
logS	-5.8	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	8	ChemAxon
Refractivity	115.81 m³·mol⁻¹	ChemAxon
Polarizability	43.65 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	splash10-03di-0332900000-47b2be0fa18f956dfae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2912200000-06c67734b106ded926df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-10a9c78262964e17b71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0avi-0177900000-415eba6c62a6955cb505	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avi-8986500000-6c5de056f00b571bd7aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-5950000000-61ef4bfa75a41e41cf2e	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

13767289

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

phenyl bis[3-(propan-2-yl)phenyl] phosphate (CHEM044205)

Structure for CHEM044205: phenyl bis[3-(propan-2-yl)phenyl] phosphate