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Showing metabocard for Ethchlorvynol (HMDB0014335)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:35 UTC
HMDB IDHMDB0014335
Secondary Accession Numbers
  • HMDB14335
Metabolite Identification
Common NameEthchlorvynol
DescriptionEthchlorvynol is only found in individuals that have used or taken this drug. It is a sedative and hypnotic drug. It has been used to treat insomnia, but has been largely superseded and is only offered where an intolerance or allergy to other drugs exists. [Wikipedia ]Although the exact mechanism of action is unknown, ethchlorvynol appears to depress the central nervous system in a manner similar to that of barbiturates. Barbiturates bind at a distinct binding sites associated with a Cl- ionopore at the GABAA receptor, increasing the duration of time for which the Cl- ionopore is open. The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged.
Structure
Data?1582753166
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014335 (Ethchlorvynol)


  Mrv0541 04191212102D          

 10  9  0  0  0  0            999 V2000
    6.2861   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -7.7717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -6.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -6.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  4  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  3  0  0  0  0
M  END
Download

3D MOL for HMDB0014335 (Ethchlorvynol)

HMDB0014335
     RDKit          3D
Ethchlorvynol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.1902    2.8195    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    1.6071   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1485   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1574   -1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.3800    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.5947    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -2.2750    0.7572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.5058    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -0.0815   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    3.8845    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.3147   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.2005    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.1948   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.5983    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -0.2147    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.4874   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    1.0276   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.5128    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0014335 (Ethchlorvynol)


  Mrv0541 04191212102D          

 10  9  0  0  0  0            999 V2000
    6.2861   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037   -7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -7.7717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4035   -6.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -6.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  4  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014335

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(Cl)=CC(O)(CC)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3

> <INCHI_KEY>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO

> <MOLECULAR_WEIGHT>
144.599

> <EXACT_MASS>
144.034192617

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.766102172119936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-3-ethylpent-1-en-4-yn-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.620819461

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877910831568652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270018022718725

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etclorvinol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014335 (Ethchlorvynol)

HMDB0014335
     RDKit          3D
Ethchlorvynol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.1902    2.8195    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    1.6071   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1485   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.1574   -1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.3800    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.5947    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -2.2750    0.7572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.5058    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -0.0815   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    3.8845    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.3147   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    0.2005    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.1948   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.5983    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -0.2147    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.4874   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    1.0276   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.5128    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
  9 18  1  0
M  END
Download

PDB for HMDB0014335 (Ethchlorvynol)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      11.734 -14.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.052 -13.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.369 -14.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.687 -13.735   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      17.024 -14.507   0.000  0.00  0.00          Cl+0
HETATM    6  H   UNK     0      15.687 -12.188   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      13.807 -12.393   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.263 -12.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.402 -13.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.570 -11.053   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2   10                                                       
CONECT    8    2                                                            
CONECT    9    1                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0014335 (Ethchlorvynol)

COMPND    HMDB0014335
HETATM    1  C1  UNL     1      -0.190   2.819   0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.228   1.607  -0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.269   0.148  -0.183  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.303  -0.157  -1.546  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.520  -0.380   0.411  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.917  -1.595   0.077  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -3.403  -2.275   0.757  1.00  0.00          CL  
HETATM    8  C6  UNL     1       0.888  -0.506   0.513  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.221  -0.081  -0.050  1.00  0.00           C  
HETATM   10  H1  UNL     1      -0.160   3.885   0.063  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.088   0.315  -1.919  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.093   0.200   1.094  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.345  -2.195  -0.614  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.795  -1.598   0.356  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.846  -0.215   1.578  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.411  -0.487  -1.055  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.351   1.028  -0.019  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.005  -0.513   0.615  1.00  0.00           H  
CONECT    1    2    2    2   10
CONECT    2    3
CONECT    3    4    5    8
CONECT    4   11
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    8    9   14   15
CONECT    9   16   17   18
END
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SMILES for HMDB0014335 (Ethchlorvynol)

[H]C(Cl)=CC(O)(CC)C#C
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INCHI for HMDB0014335 (Ethchlorvynol)

InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Chloro-3-ethyl-1-penten-4-yn-3-olChEBI
1-Chloro-3-ethyl-pent-1-en-4-yn-3-olChEBI
3-(beta-Chlorovinyl)-1-pentyn-3-olChEBI
beta-Chlorovinyl ethyl ethynyl carbinolChEBI
EtclorvinolChEBI
EthchlorvynolumChEBI
Ethyl beta-chlorovinyl ethynyl carbinolChEBI
3-(b-Chlorovinyl)-1-pentyn-3-olGenerator
3-(Β-chlorovinyl)-1-pentyn-3-olGenerator
b-Chlorovinyl ethyl ethynyl carbinolGenerator
Β-chlorovinyl ethyl ethynyl carbinolGenerator
Ethyl b-chlorovinyl ethynyl carbinolGenerator
Ethyl β-chlorovinyl ethynyl carbinolGenerator
Aethyl-chlorvynolHMDB
EtchlorvinoloHMDB
EthchlorovynolHMDB
EthchlorvinolHMDB
EthchlorvinylHMDB
EthclorvynolHMDB
EthochlorvynolHMDB
EthychlorvynolHMDB
Chemical FormulaC7H9ClO
Average Molecular Weight144.599
Monoisotopic Molecular Weight144.034192617
IUPAC Name1-chloro-3-ethylpent-1-en-4-yn-3-ol
Traditional Nameetclorvinol
CAS Registry Number113-18-8
SMILES
[H]C(Cl)=CC(O)(CC)C#C
InChI Identifier
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
InChI KeyZEHYJZXQEQOSON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentYnones
Alternative Parents
Substituents
  • Ynone
  • Tertiary alcohol
  • Acetylide
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.14 g/LNot Available
LogP1.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.45ALOGPS
logP1.62ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)12.88ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.64 m³·mol⁻¹ChemAxon
Polarizability14.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.6530932474
DeepCCS[M-H]-124.95530932474
DeepCCS[M-2H]-161.27230932474
DeepCCS[M+Na]+136.41330932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-136.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.8 minutes32390414
Predicted by Siyang on May 30, 202211.0705 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.62 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid108.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid664.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid316.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid46.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid323.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)213.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid628.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid47.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid765.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate444.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA274.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water161.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethchlorvynol[H]C(Cl)=CC(O)(CC)C#C1523.2Standard polar33892256
Ethchlorvynol[H]C(Cl)=CC(O)(CC)C#C979.0Standard non polar33892256
Ethchlorvynol[H]C(Cl)=CC(O)(CC)C#C981.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethchlorvynol,1TMS,isomer #1C#CC(C=CCl)(CC)O[Si](C)(C)C1136.7Semi standard non polar33892256
Ethchlorvynol,1TBDMS,isomer #1C#CC(C=CCl)(CC)O[Si](C)(C)C(C)(C)C1361.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethchlorvynol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-2996a215de7a6e7538152017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethchlorvynol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9600000000-5560a4de50772eb686d42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethchlorvynol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 10V, Positive-QTOFsplash10-0002-3900000000-198eb76a2aa919525f422017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 20V, Positive-QTOFsplash10-0002-3900000000-e1616a7a6e75f2940d8c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 40V, Positive-QTOFsplash10-0159-9000000000-b25f488adecb3fd0ff422017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 10V, Negative-QTOFsplash10-0006-4900000000-2980fab2cceb6fc961072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 20V, Negative-QTOFsplash10-0006-3900000000-a6b1e1a57494f22868dd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 40V, Negative-QTOFsplash10-0a59-9400000000-b1fe9dd4623953d5d8ba2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 10V, Positive-QTOFsplash10-004i-6900000000-725ac670d608f579f9b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 20V, Positive-QTOFsplash10-016u-9200000000-376cadd129a6109c15002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 40V, Positive-QTOFsplash10-002b-9100000000-33378000f2ae89d4dfd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 10V, Negative-QTOFsplash10-0006-3900000000-ab92305130e98160aea22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethchlorvynol 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00189 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00189 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00189
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4444534
KEGG Compound IDC07833
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthchlorvynol
METLIN IDNot Available
PubChem Compound5281077
PDB IDNot Available
ChEBI ID4882
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Gamma-aminobutyric acid receptor subunit alpha-1
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA1
Uniprot ID:
P14867
Molecular weight:
51801.4
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Smeyatsky N, Baldwin D, Botros W, Gura R, Kurian T, Lambert MT, Patel AG, Steinert J, Priest RG: The treatment of sleep disorders. S Afr Med J. 1992 May 2;Suppl:1-8. [PubMed:1585214 ]
  4. Feller DJ, Crabbe JC: Effect of alcohols and other hypnotics in mice selected for differential sensitivity to hypothermic actions of ethanol. J Pharmacol Exp Ther. 1991 Mar;256(3):947-53. [PubMed:2005589 ]
  5. Authors unspecified: Hypnotic drugs. Med Lett Drugs Ther. 2000 Aug 7;42(1084):71-2. [PubMed:10932303 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
2. Gamma-aminobutyric acid receptor subunit alpha-2
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA2
Uniprot ID:
P47869
Molecular weight:
51325.9
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
3. Gamma-aminobutyric acid receptor subunit alpha-3
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA3
Uniprot ID:
P34903
Molecular weight:
55164.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
4. Gamma-aminobutyric acid receptor subunit alpha-4
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA4
Uniprot ID:
P48169
Molecular weight:
61622.6
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
5. Gamma-aminobutyric acid receptor subunit alpha-5
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA5
Uniprot ID:
P31644
Molecular weight:
52145.6
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
6. Gamma-aminobutyric acid receptor subunit alpha-6
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA6
Uniprot ID:
Q16445
Molecular weight:
51023.7
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
7. Gamma-aminobutyric acid receptor subunit beta-1
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRB1
Uniprot ID:
P18505
Molecular weight:
54234.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Enzyme Details
8. Gamma-aminobutyric acid receptor subunit beta-2
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRB2
Uniprot ID:
P47870
Molecular weight:
59149.9
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
9. Gamma-aminobutyric acid receptor subunit beta-3
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRB3
Uniprot ID:
P28472
Molecular weight:
54115.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]