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Showing metabocard for 3,4-Dichloroisocoumarin (HMDB0246026)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:10 UTC
Update Date2021-09-26 22:54:51 UTC
HMDB IDHMDB0246026
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dichloroisocoumarin
Description3,4-Dichloroisocoumarin, also known as 3,4-DCI, belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Based on a literature review a significant number of articles have been published on 3,4-Dichloroisocoumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dichloroisocoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dichloroisocoumarin 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 HMDB0246026 (3,4-Dichloroisocoumarin)


  Mrv0541 02231217412D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246026 (3,4-Dichloroisocoumarin)

HMDB0246026
     RDKit          3D
3,4-Dichloroisocoumarin
 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8827    2.9065   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.6605   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.1758   -0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.0966   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -0.6938   -0.2611 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.9898   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -2.7032   -0.1252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.5355   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.3992    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.9606    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.4004    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.2965    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.8255    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -2.4607    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.6185    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.8247    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.3678    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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3D SDF for HMDB0246026 (3,4-Dichloroisocoumarin)


  Mrv0541 02231217412D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246026

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

> <INCHI_KEY>
SUGXUUGGLDCZKB-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl2O2

> <MOLECULAR_WEIGHT>
215.033

> <EXACT_MASS>
213.958834786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.647167210521253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichloro-1H-isochromen-1-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.876764642666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.093804122933593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.05240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloroisocoumarin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246026 (3,4-Dichloroisocoumarin)

HMDB0246026
     RDKit          3D
3,4-Dichloroisocoumarin
 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8827    2.9065   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.6605   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.1758   -0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.0966   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -0.6938   -0.2611 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.9898   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -2.7032   -0.1252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.5355   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.3992    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.9606    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.4004    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.2965    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    0.8255    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -2.4607    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.6185    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.8247    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.3678    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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PDB for HMDB0246026 (3,4-Dichloroisocoumarin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0246026 (3,4-Dichloroisocoumarin)

COMPND    HMDB0246026
HETATM    1  O1  UNL     1       0.883   2.907  -0.040  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.118   1.660  -0.060  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.328   1.176  -0.135  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.608  -0.097  -0.158  1.00  0.00           C  
HETATM    5 CL1  UNL     1       4.266  -0.694  -0.261  1.00  0.00          CL  
HETATM    6  C3  UNL     1       1.568  -0.990  -0.099  1.00  0.00           C  
HETATM    7 CL2  UNL     1       1.865  -2.703  -0.125  1.00  0.00          CL  
HETATM    8  C4  UNL     1       0.258  -0.535  -0.018  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.817  -1.399   0.043  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.121  -0.961   0.124  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.346   0.400   0.144  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.278   1.297   0.083  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.027   0.825   0.002  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.616  -2.461   0.026  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.978  -1.618   0.173  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.335   0.825   0.205  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.430   2.368   0.097  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7    8
CONECT    8    9    9   13
CONECT    9   10   14
CONECT   10   11   11   15
CONECT   11   12   16
CONECT   12   13   13   17
END
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SMILES for HMDB0246026 (3,4-Dichloroisocoumarin)

ClC1=C(Cl)C2=CC=CC=C2C(=O)O1
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INCHI for HMDB0246026 (3,4-Dichloroisocoumarin)

InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-DCIChEBI
3,4-Dichloro-1H-2-benzopyran-1-oneChEBI
3,4-Dichloro-2-benzopyran-1-oneChEBI
3,4-Dichloroisochromen-1-oneChEBI
3,4-DCLHMDB
34-DichloroisocoumarinHMDB
Chemical FormulaC9H4Cl2O2
Average Molecular Weight215.033
Monoisotopic Molecular Weight213.958834786
IUPAC Name3,4-dichloro-1H-isochromen-1-one
Traditional Name3,4-dichloroisocoumarin
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1
InChI Identifier
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChI KeySUGXUUGGLDCZKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.14ALOGPS
logP2.88ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.05 m³·mol⁻¹ChemAxon
Polarizability18.65 ųChemAxon
Number of Rings2ChemAxon
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]+137.48930932474
DeepCCS[M-H]-134.73930932474
DeepCCS[M-2H]-170.74330932474
DeepCCS[M+Na]+146.28230932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+135.732859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DichloroisocoumarinClC1=C(Cl)C2=CC=CC=C2C(=O)O12620.7Standard polar33892256
3,4-DichloroisocoumarinClC1=C(Cl)C2=CC=CC=C2C(=O)O11725.9Standard non polar33892256
3,4-DichloroisocoumarinClC1=C(Cl)C2=CC=CC=C2C(=O)O11720.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichloroisocoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ti-0920000000-e85e57411e935f1c7d8f2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichloroisocoumarin 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 - 3,4-Dichloroisocoumarin 10V, Negative-QTOFsplash10-03di-0090000000-f80bf6e396f89d76bd9d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 20V, Negative-QTOFsplash10-03di-0090000000-f80bf6e396f89d76bd9d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 40V, Negative-QTOFsplash10-03di-0090000000-fe286cd02eb229eab28e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 10V, Negative-QTOFsplash10-03di-0090000000-858c7361fd2438a46cd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 20V, Negative-QTOFsplash10-03di-0090000000-858c7361fd2438a46cd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 40V, Negative-QTOFsplash10-03di-0090000000-858c7361fd2438a46cd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 10V, Positive-QTOFsplash10-03di-0090000000-5336bf6cfebc3a332f082017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 20V, Positive-QTOFsplash10-03di-0090000000-5336bf6cfebc3a332f082017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 40V, Positive-QTOFsplash10-0ik9-6390000000-b4b4c161374072e7a3d42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 10V, Positive-QTOFsplash10-03di-0090000000-4d37b26377dd94505beb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 20V, Positive-QTOFsplash10-03di-0090000000-4d37b26377dd94505beb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroisocoumarin 40V, Positive-QTOFsplash10-01p9-1910000000-544cdda5782f9fd21e172021-10-12Wishart 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 IDDB04459
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1609
PDB IDNot Available
ChEBI ID109540
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 ]