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Showing metabocard for 2-Iminiopropanoate (HMDB0245175)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:21 UTC
Update Date2021-09-26 22:53:29 UTC
HMDB IDHMDB0245175
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Iminiopropanoate
Description2-Iminiopropanoate, also known as 2-iminopropanoic acid, belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ). 2-Iminiopropanoate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 2-Iminiopropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-iminiopropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Iminiopropanoate 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 HMDB0245175 (2-Iminiopropanoate)

 
  Mrv1652303092017262D          

  6  5  0  0  0  0            999 V2000
   17.5456  -16.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599  -15.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744  -16.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6888  -15.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599  -15.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744  -17.2002    0.0000 N   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
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0245175 (2-Iminiopropanoate)

HMDB0245175
     RDKit          3D
2-Iminiopropanoate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.3939   -0.6659   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.1823   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.4467   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.3464   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.6048    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.4731    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.2980   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.5290    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.7277   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.1033   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.9664    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  6 11  1  0
M  END
Download

3D SDF for HMDB0245175 (2-Iminiopropanoate)

 
  Mrv1652303092017262D          

  6  5  0  0  0  0            999 V2000
   17.5456  -16.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599  -15.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744  -16.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6888  -15.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599  -15.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744  -17.2002    0.0000 N   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
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245175

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)

> <INCHI_KEY>
DUAWRLXHCUAWMK-UHFFFAOYSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.732755069686247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminiumylpropanoate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.4257795278203597

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104588897363807

> <JCHEM_PKA_STRONGEST_BASIC>
3.3211331397502986

> <JCHEM_POLAR_SURFACE_AREA>
65.72

> <JCHEM_REFRACTIVITY>
42.098800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminiopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245175 (2-Iminiopropanoate)

HMDB0245175
     RDKit          3D
2-Iminiopropanoate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.3939   -0.6659   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.1823   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.4467   -0.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.3464   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.6048    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.4731    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.2980   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.5290    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.7277   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.1033   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.9664    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  6 11  1  0
M  END
Download

PDB for HMDB0245175 (2-Iminiopropanoate)

HEADER    PROTEIN                                 09-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-20         0                                  
HETATM    1  O   UNK     0      32.752 -30.567   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.085 -29.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.419 -30.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.752 -29.797   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      34.085 -28.258   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      35.419 -32.107   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    6    4                                                  
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0245175 (2-Iminiopropanoate)

COMPND    HMDB0245175
HETATM    1  C1  UNL     1      -1.394  -0.666  -0.752  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.214   0.182  -0.473  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.350   1.447  -0.619  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.065  -0.346  -0.050  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.202  -1.605   0.096  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.133   0.473   0.199  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.861  -0.298  -1.690  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.145  -0.529   0.069  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.166  -1.728  -0.830  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.418   2.103  -0.446  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.310   0.966   1.060  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    4
CONECT    3   10
CONECT    4    5    5    6
CONECT    6   11
END
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SMILES for HMDB0245175 (2-Iminiopropanoate)

CC(=N)C(O)=O
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INCHI for HMDB0245175 (2-Iminiopropanoate)

InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-IminopropanoateChEBI
2-Iminopropanoic acidGenerator
2-Iminiopropanoic acidGenerator
Chemical FormulaC3H5NO2
Average Molecular Weight87.0773
Monoisotopic Molecular Weight87.032028409
IUPAC Name2-iminiumylpropanoate
Traditional Name2-iminiopropanoate
CAS Registry NumberNot Available
SMILES
CC(=N)C(O)=O
InChI Identifier
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)
InChI KeyDUAWRLXHCUAWMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentKetimines
Alternative Parents
Substituents
  • Ketimine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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-0.59ALOGPS
logP-0.43ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)3.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.72 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.1 m³·mol⁻¹ChemAxon
Polarizability7.73 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]+124.08930932474
DeepCCS[M-H]-121.29130932474
DeepCCS[M-2H]-157.73430932474
DeepCCS[M+Na]+132.27630932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-IminiopropanoateCC(=N)C(O)=O1614.4Standard polar33892256
2-IminiopropanoateCC(=N)C(O)=O1310.8Standard non polar33892256
2-IminiopropanoateCC(=N)C(O)=O971.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Iminiopropanoate,2TMS,isomer #1CC(=N[Si](C)(C)C)C(=O)O[Si](C)(C)C1147.9Semi standard non polar33892256
2-Iminiopropanoate,2TMS,isomer #1CC(=N[Si](C)(C)C)C(=O)O[Si](C)(C)C1117.9Standard non polar33892256
2-Iminiopropanoate,2TMS,isomer #1CC(=N[Si](C)(C)C)C(=O)O[Si](C)(C)C1259.2Standard polar33892256
2-Iminiopropanoate,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1552.5Semi standard non polar33892256
2-Iminiopropanoate,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1500.3Standard non polar33892256
2-Iminiopropanoate,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1557.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-dcca4713d149f3eb5d912021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iminiopropanoate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 10V, Positive-QTOFsplash10-000i-9000000000-db36a57fd8d1e4a7bd202015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 20V, Positive-QTOFsplash10-000m-9000000000-83912bcc1ac3ce545ecc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 40V, Positive-QTOFsplash10-002f-9000000000-6a781f9d080214e1eddc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 10V, Negative-QTOFsplash10-000i-9000000000-7de8b9aefb74a46984af2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 20V, Negative-QTOFsplash10-000i-9000000000-4ccc254ed6785857b9cc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 40V, Negative-QTOFsplash10-05g0-9000000000-b6776e3112dc65d020bb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 10V, Positive-QTOFsplash10-0006-9000000000-ff5d2e7cba5b0775bcb62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 20V, Positive-QTOFsplash10-0006-9000000000-ff7f2c935a022bb6caf62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 40V, Positive-QTOFsplash10-0006-9000000000-ff7f2c935a022bb6caf62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 10V, Negative-QTOFsplash10-000i-9000000000-cb7bf9d7a9fec42be16c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 20V, Negative-QTOFsplash10-000i-9000000000-7eef888fc7c2bb1ed0cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iminiopropanoate 40V, Negative-QTOFsplash10-0006-9000000000-99605f9ce422b46db0b82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDDB04212
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13223106
KEGG Compound IDNot Available
BioCyc IDCPD-16015
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID44400
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 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 ]