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Showing metabocard for Chlorquinaldol (HMDB0250139)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:06:53 UTC
Update Date2021-09-26 23:01:25 UTC
HMDB IDHMDB0250139
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorquinaldol
DescriptionChlorquinaldol belongs to the class of organic compounds known as chloroquinolines. Chloroquinolines are compounds containing a quinoline moiety, which carries one or more chlorine atoms. Chlorquinaldol is a strong basic compound (based on its pKa). A monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorquinaldol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorquinaldol 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 HMDB0250139 (Chlorquinaldol)


  Mrv1533004261507342D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.6500    0.0000 N   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
    0.7145   -0.4125    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
   -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
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250139 (Chlorquinaldol)

HMDB0250139
     RDKit          3D
Chlorquinaldol
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2782    0.8318    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.2458    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.0560   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.6697   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.8905   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.4396   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -3.1183   -0.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.6798   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.6298    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.6480    0.4647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.1694    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    2.5009    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.4152    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.9767    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    0.8406    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.2844   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.8757   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.6334   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.6831   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -1.1229   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    2.8750    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0250139 (Chlorquinaldol)


  Mrv1533004261507342D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.6500    0.0000 N   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
    0.7145   -0.4125    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
   -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
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250139

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

> <INCHI_KEY>
GPTXWRGISTZRIO-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2NO

> <MOLECULAR_WEIGHT>
228.07

> <EXACT_MASS>
226.9904692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.6215287023275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-2-methylquinolin-8-ol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.1667946713333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.985832616333205

> <JCHEM_PKA_STRONGEST_BASIC>
4.000196394781995

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
56.16130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorquinaldol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250139 (Chlorquinaldol)

HMDB0250139
     RDKit          3D
Chlorquinaldol
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2782    0.8318    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.2458    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.0560   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.6697   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.8905   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.4396   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -3.1183   -0.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.6798   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.6298    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.6480    0.4647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.1694    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    2.5009    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.4152    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.9767    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    0.8406    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.2844   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.8757   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.6334   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.6831   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -1.1229   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    2.8750    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  8 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0250139 (Chlorquinaldol)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   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 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0250139 (Chlorquinaldol)

COMPND    HMDB0250139
HETATM    1  C1  UNL     1       3.278   0.832   0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.912   0.246   0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.765  -1.056  -0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.553  -1.670  -0.508  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.584  -0.890  -0.280  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.843  -1.440  -0.466  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -1.943  -3.118  -0.989  1.00  0.00          CL  
HETATM    8  C7  UNL     1      -2.971  -0.680  -0.243  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.825   0.630   0.165  1.00  0.00           C  
HETATM   10 CL2  UNL     1      -4.237   1.648   0.465  1.00  0.00          CL  
HETATM   11  C9  UNL     1      -1.570   1.169   0.349  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.407   2.501   0.765  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.427   0.415   0.128  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.805   0.977   0.318  1.00  0.00           N  
HETATM   15  H1  UNL     1       3.555   0.841   1.374  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.041   0.284  -0.260  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.249   1.876  -0.126  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.663  -1.633  -0.471  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.426  -2.683  -0.825  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.960  -1.123  -0.393  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.479   2.875   0.892  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    8    9   20
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   12   21
CONECT   13   14   14
END
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SMILES for HMDB0250139 (Chlorquinaldol)

CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O
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INCHI for HMDB0250139 (Chlorquinaldol)

InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5,7-dichloro-8-hydroxyquinolineChEBI
5,7-Dichloro-2-methyl-8-hydroxyquinolineChEBI
5,7-Dichloro-2-methyl-8-quinolinolChEBI
5,7-Dichloro-8-hydroxy-2-methylquinolineChEBI
5,7-Dichloro-8-hydroxyquinaldineChEBI
5,7-Dichloro-8-quinaldinolChEBI
ChlorquinaldolumChEBI
ClorquinaldolChEBI
5,7 Dichloro 2 methyl 8 quinolinolMeSH
AfungilMeSH
ChlorchinaldineMeSH
ChlorchinaldolMeSH
ChloroquinaldolMeSH
SterosanMeSH
Chemical FormulaC10H7Cl2NO
Average Molecular Weight228.07
Monoisotopic Molecular Weight226.9904692
IUPAC Name5,7-dichloro-2-methylquinolin-8-ol
Traditional Namechlorquinaldol
CAS Registry NumberNot Available
SMILES
CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O
InChI Identifier
InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
InChI KeyGPTXWRGISTZRIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloroquinolines. Chloroquinolines are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHaloquinolines
Direct ParentChloroquinolines
Alternative Parents
Substituents
  • Chloroquinoline
  • 8-hydroxyquinoline
  • Methylpyridine
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.82ALOGPS
logP3.17ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.99ChemAxon
pKa (Strongest Basic)4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.16 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.54630932474
DeepCCS[M-H]-140.18830932474
DeepCCS[M-2H]-174.88430932474
DeepCCS[M+Na]+149.73630932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+139.032859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-137.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorquinaldolCC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O2905.9Standard polar33892256
ChlorquinaldolCC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O1821.1Standard non polar33892256
ChlorquinaldolCC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2O1860.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorquinaldol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004v-1930000000-05617bea58b1547084412021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorquinaldol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorquinaldol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorquinaldol 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 - Chlorquinaldol 10V, Positive-QTOFsplash10-004i-0090000000-0b8337dd00afa205fb552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 20V, Positive-QTOFsplash10-004i-0090000000-939be2b48f6ac7189a2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 40V, Positive-QTOFsplash10-0006-0920000000-c1fb0871b2725cb1e7dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 10V, Negative-QTOFsplash10-004i-0090000000-87f1616b9635b54c01122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 20V, Negative-QTOFsplash10-004i-0190000000-be8b97613dafc25837bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 40V, Negative-QTOFsplash10-0006-0900000000-1a43f8fc0417fc2087652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 10V, Positive-QTOFsplash10-004i-0090000000-d83ab1ef8f7fc3a8bcac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 20V, Positive-QTOFsplash10-004i-0090000000-d83ab1ef8f7fc3a8bcac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 40V, Positive-QTOFsplash10-06sc-3900000000-fdd347809f32520bc4902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 10V, Negative-QTOFsplash10-004i-0090000000-077822917bcd2e3e63be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 20V, Negative-QTOFsplash10-004i-0090000000-077822917bcd2e3e63be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorquinaldol 40V, Negative-QTOFsplash10-0007-9500000000-bffdc8f00135bca236442021-10-12Wishart 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 IDDB13306
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorquinaldol
METLIN IDNot Available
PubChem Compound6301
PDB IDNot Available
ChEBI ID74500
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 ]