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Showing metabocard for 2-Chloroacetanilide (HMDB0245060)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:10:08 UTC
Update Date2021-09-26 22:53:16 UTC
HMDB IDHMDB0245060
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chloroacetanilide
Description2-Chloroacetanilide belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on 2-Chloroacetanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloroacetanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloroacetanilide 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 HMDB0245060 (2-Chloroacetanilide)


  Mrv1572004221604092D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  4  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245060 (2-Chloroacetanilide)

HMDB0245060
     RDKit          3D
2-Chloroacetanilide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.8939    0.9065   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.0785    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.5090    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -1.1368   -0.7533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.6167    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.3133    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0326    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.2750    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.3107   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    0.0312   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.2752   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.8775   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.3178    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.3108    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.0584    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.4932    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.5540   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.0571   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.4918   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0245060 (2-Chloroacetanilide)


  Mrv1572004221604092D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  4  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245060

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCl)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

> <INCHI_KEY>
VONWPEXRCLHKRJ-UHFFFAOYSA-N

> <FORMULA>
C8H8ClNO

> <MOLECULAR_WEIGHT>
169.61

> <EXACT_MASS>
169.0294416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.654285322319858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-N-phenylethanimidic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4757566636666666

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7248044350765652

> <JCHEM_PKA_STRONGEST_BASIC>
0.13033551973406976

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
46.4293

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245060 (2-Chloroacetanilide)

HMDB0245060
     RDKit          3D
2-Chloroacetanilide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.8939    0.9065   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.0785    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.5090    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -1.1368   -0.7533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.6167    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.3133    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.0326    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    0.2750    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.3107   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    0.0312   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.2752   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.8775   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.3178    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.3108    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.0584    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.4932    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.5540   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.0571   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.4918   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0245060 (2-Chloroacetanilide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5   10                                                  
CONECT    8    6   10   11                                                  
CONECT    9    6                                                            
CONECT   10    7    8                                                       
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245060 (2-Chloroacetanilide)

COMPND    HMDB0245060
HETATM    1  O1  UNL     1      -1.894   0.907  -0.754  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.972  -0.078   0.213  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.311  -0.509   0.687  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -4.181  -1.137  -0.753  1.00  0.00          CL  
HETATM    5  N1  UNL     1      -0.932  -0.617   0.700  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.395  -0.313   0.352  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.304  -0.033   1.351  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.625   0.275   1.096  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.085   0.311  -0.205  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.183   0.031  -1.212  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.863  -0.275  -0.945  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.099   1.877  -0.536  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.898   0.318   1.116  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.264  -1.311   1.431  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.948  -0.058   2.388  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.322   0.493   1.914  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.125   0.554  -0.384  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.534   0.057  -2.232  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.167  -0.492  -1.742  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    5    5
CONECT    3    4   13   14
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0245060 (2-Chloroacetanilide)

OC(CCl)=NC1=CC=CC=C1
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INCHI for HMDB0245060 (2-Chloroacetanilide)

InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-ChloroacetanilideMeSH
2-Chloro-N-phenylethanimidateGenerator
Chemical FormulaC8H8ClNO
Average Molecular Weight169.61
Monoisotopic Molecular Weight169.0294416
IUPAC Name2-chloro-N-phenylethanimidic acid
Traditional Name2-chloro-N-phenylethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(CCl)=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI KeyVONWPEXRCLHKRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • N-arylamide
  • Chloroacetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.84ALOGPS
logP2.48ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.43 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings1ChemAxon
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]+132.94230932474
DeepCCS[M-H]-129.1230932474
DeepCCS[M-2H]-166.69630932474
DeepCCS[M+Na]+142.11930932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-134.232859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ChloroacetanilideOC(CCl)=NC1=CC=CC=C12232.4Standard polar33892256
2-ChloroacetanilideOC(CCl)=NC1=CC=CC=C11619.7Standard non polar33892256
2-ChloroacetanilideOC(CCl)=NC1=CC=CC=C11478.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroacetanilide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-3e85ee15a1991eac8fd62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroacetanilide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroacetanilide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroacetanilide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 10V, Positive-QTOFsplash10-00di-2900000000-0d2ff9cf946b0e0421dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 20V, Positive-QTOFsplash10-0006-9200000000-76a2500d66baeaa02f332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 40V, Positive-QTOFsplash10-00kf-9000000000-c937381af392c7163e1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 10V, Negative-QTOFsplash10-014i-2900000000-498b7cddb235615e183c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 20V, Negative-QTOFsplash10-00lu-5900000000-11bd1e5c7a9c5144c3932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 40V, Negative-QTOFsplash10-0006-9300000000-acc7b75a2261f8b03de62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 10V, Positive-QTOFsplash10-00di-0900000000-60e2b47f8c33c177af802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 20V, Positive-QTOFsplash10-00ec-3900000000-fa1e2b943d3d804780092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 40V, Positive-QTOFsplash10-014i-9300000000-3bda3d99288c2cc6a98f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 10V, Negative-QTOFsplash10-014l-5900000000-9cee0c2772f9e19b8dbc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 20V, Negative-QTOFsplash10-014l-6900000000-8021a1883148271d2b7c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroacetanilide 40V, Negative-QTOFsplash10-0006-9000000000-774503557cec4e29c92c2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11485
PDB IDNot Available
ChEBI IDNot Available
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 ]