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Showing metabocard for Ethephon (HMDB0252014)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:41:22 UTC
Update Date2021-09-26 23:04:21 UTC
HMDB IDHMDB0252014
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthephon
DescriptionEthephon, also known as 2-cepa, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review a significant number of articles have been published on Ethephon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethephon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethephon is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252014 (Ethephon)


  Mrv0541 04251301012D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252014 (Ethephon)

HMDB0252014
     RDKit          3D
Ethephon
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2337   -0.5814   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.1642   -0.6990 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7392   -1.1817    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4454   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -0.4324   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.2990    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    0.0275    1.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -0.7020    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    1.5911    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.0778   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.5246   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.0863    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.3872    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0252014 (Ethephon)


  Mrv0541 04251301012D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252014

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
UDPGUMQDCGORJQ-UHFFFAOYSA-N

> <FORMULA>
C2H6ClO3P

> <MOLECULAR_WEIGHT>
144.494

> <EXACT_MASS>
143.974308277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.883029412002305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloroethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5656698623333334

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.276208472360484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7906717105321457

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
26.6451

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethephon

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252014 (Ethephon)

HMDB0252014
     RDKit          3D
Ethephon
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2337   -0.5814   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.1642   -0.6990 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7392   -1.1817    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4454   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -0.4324   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.2990    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    0.0275    1.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -0.7020    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    1.5911    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.0778   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.5246   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.0863    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.3872    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
Download

PDB for HMDB0252014 (Ethephon)

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1 Cl   UNK     0       0.206  -3.850   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252014 (Ethephon)

COMPND    HMDB0252014
HETATM    1  O1  UNL     1       1.234  -0.581  -2.133  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.920  -0.164  -0.699  1.00  0.00           P  
HETATM    3  O2  UNL     1       1.739  -1.182   0.368  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.355   1.445  -0.526  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.855  -0.432  -0.455  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.342   0.299   0.777  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -3.082   0.028   1.004  1.00  0.00          CL  
HETATM    8  H1  UNL     1       2.269  -0.702   1.035  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.141   1.591   0.055  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.389  -0.078  -1.357  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.019  -1.525  -0.356  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.778  -0.086   1.653  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.193   1.387   0.635  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3    8
CONECT    4    9
CONECT    5    6   10   11
CONECT    6    7   12   13
END
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SMILES for HMDB0252014 (Ethephon)

OP(O)(=O)CCCl
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INCHI for HMDB0252014 (Ethephon)

InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-CepaChEBI
2-Chloraethyl-phosphonsaeureChEBI
2-Chloroethanephosphonic acidChEBI
Acide chloro-2-ethyl-phosphoniqueChEBI
Chloroethylphosphonic acidChEBI
2-ChloroethanephosphonateGenerator
ChloroethylphosphonateGenerator
CamposanMeSH
EthrelMeSH
beta-Chloroethylphosphonic acidMeSH
2-Chloroethylphosphonic acidMeSH
Chemical FormulaC2H6ClO3P
Average Molecular Weight144.494
Monoisotopic Molecular Weight143.974308277
IUPAC Name(2-chloroethyl)phosphonic acid
Traditional Nameethephon
CAS Registry NumberNot Available
SMILES
OP(O)(=O)CCCl
InChI Identifier
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)
InChI KeyUDPGUMQDCGORJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP-0.57ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.65 m³·mol⁻¹ChemAxon
Polarizability10.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.34530932474
DeepCCS[M-H]-127.35930932474
DeepCCS[M-2H]-164.15430932474
DeepCCS[M+Na]+139.03630932474
AllCCS[M+H]+131.932859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthephonOP(O)(=O)CCCl2278.7Standard polar33892256
EthephonOP(O)(=O)CCCl1149.4Standard non polar33892256
EthephonOP(O)(=O)CCCl1262.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethephon,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCl1302.6Semi standard non polar33892256
Ethephon,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCl1196.3Standard non polar33892256
Ethephon,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)CCCl1610.7Standard polar33892256
Ethephon,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C1360.1Semi standard non polar33892256
Ethephon,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C1366.9Standard non polar33892256
Ethephon,2TMS,isomer #1C[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C1355.3Standard polar33892256
Ethephon,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCl1554.7Semi standard non polar33892256
Ethephon,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCl1430.3Standard non polar33892256
Ethephon,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)CCCl1769.2Standard polar33892256
Ethephon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C(C)(C)C1808.3Semi standard non polar33892256
Ethephon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C(C)(C)C1785.3Standard non polar33892256
Ethephon,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(CCCl)O[Si](C)(C)C(C)(C)C1670.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethephon GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9500000000-2edc350844ce3fe8b9682021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethephon GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9100000000-d74513f7901e0d3c43af2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 10V, Positive-QTOFsplash10-0006-3900000000-360ec9d852c73378d2912016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 20V, Positive-QTOFsplash10-000x-5900000000-300623b3e7d324b1341e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 40V, Positive-QTOFsplash10-03di-9000000000-7eaead4aea87a8258d882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 10V, Negative-QTOFsplash10-0006-5900000000-97e2769d90649d8462722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 20V, Negative-QTOFsplash10-05iu-8900000000-44e0f368c4582fee6d0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 40V, Negative-QTOFsplash10-004i-9100000000-d3ee9a98eeda991030a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 10V, Positive-QTOFsplash10-002f-0900000000-3b56cb9970fd59295f242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 20V, Positive-QTOFsplash10-003r-9600000000-ef010ce1c4a74d3bfc162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 40V, Positive-QTOFsplash10-03e9-9000000000-64351cc5428b9b10ba9d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 10V, Negative-QTOFsplash10-004i-9400000000-a890d30c78912775026f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethephon 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26031
KEGG Compound IDC18399
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthephon
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID52741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1174491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]