ContaminantDB: 4-(3,4-dichlorophenylazo)-2,6-di-sec-butyl-phenol

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:31 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044849

Identification

Common Name

4-(3,4-dichlorophenylazo)-2,6-di-sec-butyl-phenol

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄Cl₂N₂O

Average Molecular Mass

379.330 g/mol

Monoisotopic Mass

378.127 g/mol

CAS Registry Number

124719-26-2

IUPAC Name

2,6-bis(butan-2-yl)-4-[2-(3,4-dichlorophenyl)diazen-1-yl]phenol

Traditional Name

4-[2-(3,4-dichlorophenyl)diazen-1-yl]-2,6-bis(sec-butyl)phenol

SMILES

CCC(C)C1=CC(=CC(C(C)CC)=C1O)N=NC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,25H,5-6H2,1-4H3

InChI Key

QGBSZIKJULOEDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Phenylpropane
1,2-dichlorobenzene
Chlorobenzene
Phenol
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen 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	0.00017 g/L	ALOGPS
logP	7.67	ALOGPS
logP	8.66	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.55 m³·mol⁻¹	ChemAxon
Polarizability	41.66 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	splash10-004i-0129000000-f3f244d485764a1da80b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9568000000-8050eeae60d892158674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9510000000-f6a7798639445c5376ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0916000000-cfdbb2e3fb274dd03f6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0639000000-2dfa2abda49705c8d1f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0910000000-d253434ec37b4f720adc	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

136029256

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

4-(3,4-dichlorophenylazo)-2,6-di-sec-butyl-phenol (CHEM044849)

Structure for CHEM044849: 4-(3,4-dichlorophenylazo)-2,6-di-sec-butyl-phenol