ContaminantDB: bis(2,6-dimethoxybenzoyl)-2,4,4-trimethylpentylphosphinoxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:38:38 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044869

Identification

Common Name

bis(2,6-dimethoxybenzoyl)-2,4,4-trimethylpentylphosphinoxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₃O₇P

Average Molecular Mass

488.517 g/mol

Monoisotopic Mass

488.196 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,3-bis(2,6-dimethoxyphenyl)-2-(2,4-dimethyl-5-phosphorosopentan-2-yl)propane-1,3-dione

Traditional Name

1,3-bis(2,6-dimethoxyphenyl)-2-(2,4-dimethyl-5-phosphorosopentan-2-yl)propane-1,3-dione

SMILES

COC1=CC=CC(OC)=C1C(=O)C(C(=O)C1=C(OC)C=CC=C1OC)C(C)(C)CC(C)CP=O

InChI Identifier

InChI=1S/C26H33O7P/c1-16(15-34-29)14-26(2,3)23(24(27)21-17(30-4)10-8-11-18(21)31-5)25(28)22-19(32-6)12-9-13-20(22)33-7/h8-13,16,23H,14-15H2,1-7H3

InChI Key

ZQXVTELXGSYHPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alkyl-phenylketone
Butyrophenone
M-dimethoxybenzene
Dimethoxybenzene
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
1,3-diketone
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Ketone
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organophosphorus compound
Organopnictogen 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	0.00099 g/L	ALOGPS
logP	4.1	ALOGPS
logP	3.7	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-000i-0402900000-ea6ab273fe94d78b9f80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2901200000-77bc6989a214dd0fccb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-4900000000-3ad96b88badb0643b9cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100900000-af84cfd5b3bb619c122d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2902300000-a2d0ff5dd850a1137cce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-9603200000-be28ad5f41367604b8a5	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

22723590

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(2,6-dimethoxybenzoyl)-2,4,4-trimethylpentylphosphinoxide (CHEM044869)

Structure for CHEM044869: bis(2,6-dimethoxybenzoyl)-2,4,4-trimethylpentylphosphinoxide