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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:36 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029627

Secondary Accession Numbers

HMDB29627

Metabolite Identification

Common Name

1,2,3,5-Tetrachloro-4-methoxybenzene

Description

1,2,3,5-Tetrachloro-4-methoxybenzene, also known as 2,3,4,6-tetrachloro-anisole or methyl 2,3,4,6-tetrachlorophenyl ether, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1,2,3,5-Tetrachloro-4-methoxybenzene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -3.313   1.541   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -1.926   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.926  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692  -1.541   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -0.692  -3.082   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       2.081   1.541   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.693   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.693  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.081  -1.541   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.313  -0.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.692   1.541   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -0.692   3.082   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2    7   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,5-Tetrachloro-4-methoxy-benzene	HMDB
2,3,4,6-Tetrachloro-anisole	HMDB
2,3,4,6-Tetrachloroanisole	HMDB
2,4,5,6-Tetrachloroanisole	HMDB
Methyl 2,3,4,6-tetrachlorophenyl ether	HMDB

Chemical Formula

C₇H₄Cl₄O

Average Molecular Weight

245.918

Monoisotopic Molecular Weight

243.901625578

IUPAC Name

1,2,3,5-tetrachloro-4-methoxybenzene

Traditional Name

2,3,4,6-tetrachloroanisole

CAS Registry Number

938-22-7

SMILES

COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3

InChI Key

ITXDBGLYYSJNPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Ether
Organohalogen compound
Organic oxygen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029627)
Cell membrane (HMDB: HMDB0029627)

Source

Endogenous

Endogenous (HMDB: HMDB0029627)

Exogenous

Food

Food (HMDB: HMDB0029627)

Exogenous (HMDB: HMDB0029627)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64 - 65 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	4.75	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	4.63	ALOGPS
logP	4.23	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.74 m³·mol⁻¹	ChemAxon
Polarizability	20.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.175	30932474
DeepCCS	[M-H]-	139.827	30932474
DeepCCS	[M-2H]-	176.578	30932474
DeepCCS	[M+Na]+	152.116	30932474
AllCCS	[M+H]+	140.0	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	124.0	32859911
AllCCS	[M+Na-2H]-	124.7	32859911
AllCCS	[M+HCOO]-	125.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,5-Tetrachloro-4-methoxybenzene	COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl	2169.6	Standard polar	33892256
1,2,3,5-Tetrachloro-4-methoxybenzene	COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl	1504.7	Standard non polar	33892256
1,2,3,5-Tetrachloro-4-methoxybenzene	COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl	1553.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-1190000000-4a66c07e0215a06a9fab	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 10V, Positive-QTOF	splash10-0006-0090000000-cabfb835630391e3b842	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 20V, Positive-QTOF	splash10-0006-0090000000-715dc11a9b8422a5a1c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 40V, Positive-QTOF	splash10-03dl-0090000000-e14e0ff6041152b99109	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 10V, Negative-QTOF	splash10-0006-0090000000-9b43b32b7ad4992ac414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 20V, Negative-QTOF	splash10-0006-0090000000-5728ef298bcef0d20453	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 40V, Negative-QTOF	splash10-0006-0090000000-968620ec809ad07e179e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 10V, Positive-QTOF	splash10-0006-0090000000-5a3ef4fdffe5890130a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 20V, Positive-QTOF	splash10-0006-0090000000-5a3ef4fdffe5890130a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 40V, Positive-QTOF	splash10-052f-1590000000-ef47b61c6154b4f6a7f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 10V, Negative-QTOF	splash10-0006-0090000000-944a58f40b9b771b8345	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 20V, Negative-QTOF	splash10-0006-0090000000-944a58f40b9b771b8345	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,5-Tetrachloro-4-methoxybenzene 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000797

KNApSAcK ID

Not Available

Chemspider ID

13058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13647

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2,3,5-Tetrachloro-4-methoxybenzene (HMDB0029627)

MOL for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

3D MOL for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

3D SDF for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

3D-SDF for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

PDB for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

3D PDB for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

SMILES for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

INCHI for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

Structure for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

3D Structure for HMDB0029627 (1,2,3,5-Tetrachloro-4-methoxybenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra