ContaminantDB: Bis[4-(2-methyl-2-propanyl)phenyl] hydrogen phosphate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:10:05 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043687

Identification

Common Name

Bis[4-(2-methyl-2-propanyl)phenyl] hydrogen 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
Bis(4-tert-butylphenoxy)phosphinate	Generator
Bis(tert-butylphenyl) phosphate	MeSH
Bis-BPP	MeSH

Chemical Formula

C₂₀H₂₇O₄P

Average Molecular Mass

362.406 g/mol

Monoisotopic Mass

362.165 g/mol

CAS Registry Number

21150-89-0

IUPAC Name

bis(4-tert-butylphenoxy)phosphinic acid

Traditional Name

bis(4-tert-butylphenoxy)phosphinic acid

SMILES

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

InChI Identifier

InChI=1S/C20H27O4P/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3,(H,21,22)

InChI Key

NMZURFAPYNEBQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphodiesters

Alternative Parents

Substituents

Aryl phosphodiester
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	0.002 g/L	ALOGPS
logP	5.04	ALOGPS
logP	6.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.5 m³·mol⁻¹	ChemAxon
Polarizability	38.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0119000000-40959f642d5e389de7aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0915000000-8b158796d65b5dbe32fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-eb490e0c322e5da1fe03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-4df0d1e25c9d2f0f6765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0489000000-87ff43b053fea99c232c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0890000000-d14e260ca73aff1df545	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

82671

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

Bis[4-(2-methyl-2-propanyl)phenyl] hydrogen phosphate (CHEM043687)

Structure for CHEM043687: Bis[4-(2-methyl-2-propanyl)phenyl] hydrogen phosphate