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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:30 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040450

Secondary Accession Numbers

HMDB40450

Metabolite Identification

Common Name

2,3,4,5,6-Pentachlorobenzyl alcohol

Description

2,3,4,5,6-Pentachlorobenzyl alcohol belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Based on a literature review a significant number of articles have been published on 2,3,4,5,6-Pentachlorobenzyl alcohol.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    8                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    7   10                                                  
CONECT    6    4    7   11                                                  
CONECT    7    5    6   12                                                  
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,3,4,5,6-Pentachlorophenyl)methanol	HMDB
2,3,4,5,6-pentachloro-Benzenemethanol	HMDB
2,3,4,5,6-pentachloro-Benzyl alcohol	HMDB
2,3,4,5,6-Pentachlorobenzenemethanol	HMDB
2,3,4,5,6-Pentachlorobenzenemethanol, 9ci	HMDB
Blastin	HMDB

Chemical Formula

C₇H₃Cl₅O

Average Molecular Weight

280.363

Monoisotopic Molecular Weight

277.862653253

IUPAC Name

(pentachlorophenyl)methanol

Traditional Name

pentachlorobenzyl alcohol

CAS Registry Number

16022-69-8

SMILES

OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C7H3Cl5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

InChI Key

RVCKCEDKBVEEHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040450)

Cellular substructure

Membrane (HMDB: HMDB0040450)

Source

Exogenous

Food

Food (HMDB: HMDB0040450)

Not Available

Nutrient (HMDB: HMDB0040450)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.002 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	4.52	ALOGPS
logP	4.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.9 m³·mol⁻¹	ChemAxon
Polarizability	22.55 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]+	147.852	30932474
DeepCCS	[M-H]-	145.494	30932474
DeepCCS	[M-2H]-	180.247	30932474
DeepCCS	[M+Na]+	155.405	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	141.3	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.4	32859911
AllCCS	[M-H]-	126.6	32859911
AllCCS	[M+Na-2H]-	127.1	32859911
AllCCS	[M+HCOO]-	127.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,5,6-Pentachlorobenzyl alcohol	OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	2861.4	Standard polar	33892256
2,3,4,5,6-Pentachlorobenzyl alcohol	OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	1809.9	Standard non polar	33892256
2,3,4,5,6-Pentachlorobenzyl alcohol	OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	1939.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3,4,5,6-Pentachlorobenzyl alcohol,1TMS,isomer #1	C[Si](C)(C)OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	1943.7	Semi standard non polar	33892256
2,3,4,5,6-Pentachlorobenzyl alcohol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl	2309.0	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 - 2,3,4,5,6-Pentachlorobenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-0090000000-f015973dec5c282fd4b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol GC-MS (1 TMS) - 70eV, Positive	splash10-0229-9044000000-99cc277c9b9f20962848	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 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 - 2,3,4,5,6-Pentachlorobenzyl alcohol 10V, Positive-QTOF	splash10-01t9-0090000000-f521fc16d2ec8e54a8ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 20V, Positive-QTOF	splash10-03di-0090000000-b8cd694b0a52d7a69f06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 40V, Positive-QTOF	splash10-03di-0090000000-2222d93d91b33a96c217	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 10V, Negative-QTOF	splash10-004i-0090000000-f9e085e0893d9885e914	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 20V, Negative-QTOF	splash10-004i-0090000000-2821ab7bc7f5a094f7c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 40V, Negative-QTOF	splash10-01ow-0090000000-e0fc3988f21202fb3e4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 10V, Positive-QTOF	splash10-004i-0090000000-3cc8bf2256bcb0c28206	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 20V, Positive-QTOF	splash10-004i-0090000000-927ea135e1e8958e7f9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 40V, Positive-QTOF	splash10-03di-0090000000-841d6017a18a6b1355b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 10V, Negative-QTOF	splash10-004i-0090000000-0976bbe41c3473bf2ae0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 20V, Negative-QTOF	splash10-0059-4090000000-bad3da09047c25f46551	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentachlorobenzyl alcohol 40V, Negative-QTOF	splash10-001j-8090000000-ede3ef93a688940aaa53	2021-09-22	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

FDB020203

KNApSAcK ID

C00054179

Chemspider ID

25717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27641

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 2,3,4,5,6-Pentachlorobenzyl alcohol (HMDB0040450)

MOL for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

3D MOL for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

3D SDF for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

3D-SDF for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

PDB for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

3D PDB for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

SMILES for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

INCHI for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

Structure for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

3D Structure for HMDB0040450 (2,3,4,5,6-Pentachlorobenzyl alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra