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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:21 UTC

HMDB ID

HMDB0014994

Secondary Accession Numbers

HMDB14994

Metabolite Identification

Common Name

Chlorphenesin

Description

Chlorphenesin, also known as clorfenesina or p-chlorophenyl, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Chlorphenesin is a drug which is used, along with rest and physical therapy, to treat injuries and other painful muscular conditions. investigated for use in trigeminal neuralgia (tic douloureux), a neuropathic disorder characterized by severe facial pain. was investigated as a modulator of histamine release. Chlorphenesin is only found in individuals that have used or taken this drug. The mechanism of action of chlorphenesin is not well defined, and its effects are measured mainly by subjective responses. Chlorphenesin is an extremely weak basic (essentially neutral) compound (based on its pKa). Its mode of action is unknown. Chlorphenesin is a potentially toxic compound. Chlorphenesin is a muscle relaxant. It is a centrally acting muscle relaxant. It blocks nerve impulses (or pain sensations) that are sent to the brain.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 856                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.414  -5.629   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       4.414   0.531   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.414   3.611   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   5.151   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.747   2.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   1.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -1.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747  -3.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -3.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -4.089   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    6    8                                                       
CONECT    3    5                                                            
CONECT    4    7                                                            
CONECT    5    3    6    7                                                  
CONECT    6    2    5                                                       
CONECT    7    4    5                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13    1   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(4-Chlorophenoxy)-1,2-propanediol	ChEBI
3-(p-Chlorophenoxy)-1,2-propanediol	ChEBI
3-(p-Chlorophenoxy)propane-1,2-diol	ChEBI
Chlorphenesine	ChEBI
Chlorphenesinum	ChEBI
Clorfenesina	ChEBI
Glycerol alpha-p-chlorophenyl ether	ChEBI
p-Chlorophenyl-alpha-glyceryl ether	ChEBI
Glycerol a-p-chlorophenyl ether	Generator
Glycerol α-p-chlorophenyl ether	Generator
p-Chlorophenyl-a-glyceryl ether	Generator
p-Chlorophenyl-α-glyceryl ether	Generator
alpha-Glyceryl ether	HMDB
Chlorophenesin	HMDB
p-Chlorophenyl	HMDB
p-Chlorophenyl glyceryl ether	HMDB

Chemical Formula

C₉H₁₁ClO₃

Average Molecular Weight

202.635

Monoisotopic Molecular Weight

202.039671925

IUPAC Name

3-(4-chlorophenoxy)propane-1,2-diol

Traditional Name

chlorphenesin

CAS Registry Number

104-29-0

SMILES

OCC(O)COC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

InChI Key

MXOAEAUPQDYUQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
1,2-diol
Secondary alcohol
Ether
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

propane-1,2-diols (CHEBI:3642 )
monochlorobenzenes (CHEBI:3642 )
glycol (CHEBI:3642 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014994)
Membrane (HMDB: HMDB0014994)

Source

Exogenous

Exogenous (HMDB: HMDB0014994)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	78 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.4 g/L	Not Available
LogP	1.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.58 m³·mol⁻¹	ChemAxon
Polarizability	20.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.11	30932474
DeepCCS	[M-H]-	137.719	30932474
DeepCCS	[M-2H]-	175.039	30932474
DeepCCS	[M+Na]+	150.577	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	142.5	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1656.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	216.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	470.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	847.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1152.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	135.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	46.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorphenesin	OCC(O)COC1=CC=C(Cl)C=C1	2635.3	Standard polar	33892256
Chlorphenesin	OCC(O)COC1=CC=C(Cl)C=C1	1685.3	Standard non polar	33892256
Chlorphenesin	OCC(O)COC1=CC=C(Cl)C=C1	1720.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorphenesin,1TMS,isomer #1	C[Si](C)(C)OCC(O)COC1=CC=C(Cl)C=C1	1776.1	Semi standard non polar	33892256
Chlorphenesin,1TMS,isomer #2	C[Si](C)(C)OC(CO)COC1=CC=C(Cl)C=C1	1777.4	Semi standard non polar	33892256
Chlorphenesin,2TMS,isomer #1	C[Si](C)(C)OCC(COC1=CC=C(Cl)C=C1)O[Si](C)(C)C	1857.6	Semi standard non polar	33892256
Chlorphenesin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)COC1=CC=C(Cl)C=C1	2007.6	Semi standard non polar	33892256
Chlorphenesin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)COC1=CC=C(Cl)C=C1	2008.1	Semi standard non polar	33892256
Chlorphenesin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C	2318.1	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 - Chlorphenesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9800000000-88df1753febdfff7153d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorphenesin GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9541000000-ce281ad2dccaf18ccfd1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorphenesin 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 - Chlorphenesin 10V, Positive-QTOF	splash10-0udi-1590000000-3d797e166b8494affb9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 20V, Positive-QTOF	splash10-0fbi-5920000000-e0d1c894f4515cc74e67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 40V, Positive-QTOF	splash10-004i-9800000000-445bd6978c1b0076259d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 10V, Negative-QTOF	splash10-0ufr-1980000000-f91642767ca76bc37c7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 20V, Negative-QTOF	splash10-004i-0900000000-35ca9b080c52fdd635da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 40V, Negative-QTOF	splash10-004i-3900000000-fc0f6af590cf1a1f4b02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 10V, Positive-QTOF	splash10-0ufr-1890000000-033c57a288f42c34a26c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 20V, Positive-QTOF	splash10-0aor-7920000000-35f4609bc677f896eb12	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 40V, Positive-QTOF	splash10-03di-6900000000-449c3f384ac2431dde13	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 10V, Negative-QTOF	splash10-004i-0900000000-be24517329828378a91f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 20V, Negative-QTOF	splash10-004i-3900000000-5e8f9dc9b989bfae3aab	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorphenesin 40V, Negative-QTOF	splash10-0059-9700000000-27f02c208a0b8163eb2b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00856	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00856	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00856

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7411

KEGG Compound ID

C07928

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorphenesin

METLIN ID

Not Available

PubChem Compound

7697

PDB ID

Not Available

ChEBI ID

3642

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

Dalessio DJ: Medical treatment of the major neuralgias. Semin Neurol. 1988 Dec;8(4):286-90. [PubMed:3074423 ]
Malley A, Baecher L: Inhibition of histamine and SRS-A from monkey lung tissue by chlorophenesin. J Immunol. 1971 Aug;107(2):586-8. [PubMed:4105542 ]
Kurachi M, Aihara H: Effect of a muscle relaxant, chlorphenesin carbamate, on the spinal neurons of rats. Jpn J Pharmacol. 1984 Sep;36(1):7-13. [PubMed:6503049 ]
GASSER R: [Two new acaricides of the bi-(pchlorophenyl)-carbinol group]. Experientia. 1952 Feb 15;8(2):65-7. [PubMed:14945408 ]
Modha J, Datta N, Parekh H: Synthesis and biological evaluation of some new 3 ,4-dihydropyrimidin-4-ones. Farmaco. 2001 Sep;56(9):641-6. [PubMed:11680807 ]
Burnett R: DDT residues: distribution of concentrations in Emerita analoga (stimpson) along coastal California. Science. 1971 Nov 5;174(4009):606-8. [PubMed:5114825 ]

Enzymes

Enzyme Details

1. Xanthine dehydrogenase/oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:: XDH
Uniprot ID:: P47989
Molecular weight:: 146422.99

References

Springer RH, Dimmitt MK, Novinson T, O'Brien DE, Robins RK, Simon LN, Miller JP: Synthesis and enzymic activity of some novel xanthine oxidase inhibitors. 3-Substituted 5,7-dihydroxypyrazolo(1,5-alpha)pyrimidines. J Med Chem. 1976 Feb;19(2):291-6. [PubMed:2778 ]

Enzyme Details

2. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Westlake GE, Bunyan PJ, Stanley PI, Walker CH: The effects of 1,1-di(p-chlorophenyl)-2-chloroethylene on plasma enzymes and blood constituents in the Japanese quail. Chem Biol Interact. 1979 May;25(2-3):197-210. [PubMed:466732 ]

Enzyme Details

3. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Fernandez P, Guillen MI, Gomar F, Aller E, Molina P, Alcaraz MJ: A novel cyclo-oxygenase-2 inhibitor modulates catabolic and antiinflammatory mediators in osteoarthritis. Biochem Pharmacol. 2004 Aug 1;68(3):417-21. [PubMed:15242808 ]

Enzyme Details

4. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Medina-Diaz IM, Arteaga-Illan G, de Leon MB, Cisneros B, Sierra-Santoyo A, Vega L, Gonzalez FJ, Elizondo G: Pregnane X receptor-dependent induction of the CYP3A4 gene by o,p'-1,1,1,-trichloro-2,2-bis (p-chlorophenyl)ethane. Drug Metab Dispos. 2007 Jan;35(1):95-102. Epub 2006 Oct 11. [PubMed:17035600 ]
Petersen MS, Halling J, Damkier P, Nielsen F, Grandjean P, Weihe P, Brosen K: Polychlorinated biphenyl (PCB) induction of CYP3A4 enzyme activity in healthy Faroese adults. Toxicol Appl Pharmacol. 2007 Oct 15;224(2):202-6. Epub 2007 Jul 14. [PubMed:17692354 ]

Enzyme Details

5. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Holloway AC, Stys KA, Foster WG: DDE-induced changes in aromatase activity in endometrial stromal cells in culture. Endocrine. 2005 Jun;27(1):45-50. [PubMed:16077170 ]
Younglai EV, Holloway AC, Lim GE, Foster WG: Synergistic effects between FSH and 1,1-dichloro-2,2-bis(P-chlorophenyl)ethylene (P,P'-DDE) on human granulosa cell aromatase activity. Hum Reprod. 2004 May;19(5):1089-93. Epub 2004 Apr 7. [PubMed:15070871 ]

Showing metabocard for Chlorphenesin (HMDB0014994)

MOL for HMDB0014994 (Chlorphenesin)

3D MOL for HMDB0014994 (Chlorphenesin)

3D SDF for HMDB0014994 (Chlorphenesin)

3D-SDF for HMDB0014994 (Chlorphenesin)

PDB for HMDB0014994 (Chlorphenesin)

3D PDB for HMDB0014994 (Chlorphenesin)

SMILES for HMDB0014994 (Chlorphenesin)

INCHI for HMDB0014994 (Chlorphenesin)

Structure for HMDB0014994 (Chlorphenesin)

3D Structure for HMDB0014994 (Chlorphenesin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References

References

References

References