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Showing metabocard for 3-Chlorobiphenyl (HMDB0245840)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:53:22 UTC
Update Date2021-09-26 22:54:33 UTC
HMDB IDHMDB0245840
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chlorobiphenyl
Description3-Chlorobiphenyl belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety. 3-Chlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 3-Chlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chlorobiphenyl 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 HMDB0245840 (3-Chlorobiphenyl)


  Mrv0541 02241204232D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245840 (3-Chlorobiphenyl)

HMDB0245840
     RDKit          3D
3-Chlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.8023   -2.2316   -1.2996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.8988   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.3071   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.3716   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.2015    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.0134   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.1339    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.0294   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.0258   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.1301    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.2724    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.2938    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0593   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.4321   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    2.3312    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    2.0284    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.9478   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.9109   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.1814    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.1832    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -2.1649    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -2.0230   -0.7993 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0245840 (3-Chlorobiphenyl)


  Mrv0541 02241204232D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245840

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

> <INCHI_KEY>
NMWSKOLWZZWHPL-UHFFFAOYSA-N

> <FORMULA>
C12H9Cl

> <MOLECULAR_WEIGHT>
188.653

> <EXACT_MASS>
188.039277995

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.241618237021992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-phenylbenzene

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.224515854333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245840 (3-Chlorobiphenyl)

HMDB0245840
     RDKit          3D
3-Chlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.8023   -2.2316   -1.2996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.8988   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.3071   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.3716   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.2015    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.0134   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.1339    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.0294   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.0258   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.1301    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.2724    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.2938    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0593   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.4321   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    2.3312    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    2.0284    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.9478   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    1.9109   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.1814    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.1832    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -2.1649    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -2.0230   -0.7993 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  2  0
 13  2  1  0
 12  7  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0245840 (3-Chlorobiphenyl)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245840 (3-Chlorobiphenyl)

COMPND    HMDB0245840
HETATM    1 CL1  UNL     1      -3.802  -2.232  -1.300  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.839  -0.899  -0.741  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.448   0.307  -0.464  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.688   1.372  -0.018  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.328   1.202   0.142  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.694  -0.013  -0.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.755  -0.134   0.042  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.495   1.029  -0.213  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.847   1.026  -0.073  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.484  -0.130   0.320  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.739  -1.272   0.569  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.370  -1.294   0.435  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.465  -1.059  -0.576  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.518   0.432  -0.593  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.174   2.331   0.203  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.709   2.028   0.496  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.023   1.948  -0.527  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.428   1.911  -0.266  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.545  -0.181   0.445  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.227  -2.183   0.881  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.771  -2.165   0.621  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.019  -2.023  -0.799  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   21
CONECT   13   22
END
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SMILES for HMDB0245840 (3-Chlorobiphenyl)

ClC1=CC=CC(=C1)C1=CC=CC=C1
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INCHI for HMDB0245840 (3-Chlorobiphenyl)

InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-ChlorbiphenylChEBI
3-ChlorodiphenylChEBI
3-Monochloro-1,1'-biphenylChEBI
3-MonochlorobiphenylChEBI
m-ChlorobiphenylChEBI
Chemical FormulaC12H9Cl
Average Molecular Weight188.653
Monoisotopic Molecular Weight188.039277995
IUPAC Name1-chloro-3-phenylbenzene
Traditional Namechlorobiphenyl
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChI KeyNMWSKOLWZZWHPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentChlorinated biphenyls
Alternative Parents
Substituents
  • Chlorinated biphenyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.57ALOGPS
logP4.22ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56 m³·mol⁻¹ChemAxon
Polarizability20.24 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]+138.91230932474
DeepCCS[M-H]-136.50430932474
DeepCCS[M-2H]-171.76530932474
DeepCCS[M+Na]+146.87930932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-ChlorobiphenylClC1=CC=CC(=C1)C1=CC=CC=C12296.6Standard polar33892256
3-ChlorobiphenylClC1=CC=CC(=C1)C1=CC=CC=C11563.3Standard non polar33892256
3-ChlorobiphenylClC1=CC=CC(=C1)C1=CC=CC=C11565.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-3b0449d007885deaa6702021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f79-4900000000-54a8899979dcb8b378c72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 10V, Positive-QTOFsplash10-000i-0900000000-078debf47293a3078f912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 20V, Positive-QTOFsplash10-000i-0900000000-52452caf77d9f8e3fb092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 40V, Positive-QTOFsplash10-0h2r-2900000000-f9982da6093a66e231db2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 10V, Negative-QTOFsplash10-000i-0900000000-2317f5aa7599807b806b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 20V, Negative-QTOFsplash10-000i-0900000000-2317f5aa7599807b806b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 40V, Negative-QTOFsplash10-000i-0900000000-84060a760e32ca7b8c8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 10V, Positive-QTOFsplash10-000i-0900000000-11939ca1d475c7aef4042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 20V, Positive-QTOFsplash10-000i-0900000000-11939ca1d475c7aef4042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 40V, Positive-QTOFsplash10-0ug0-1900000000-4dfef4f0e7562aa54a5e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 10V, Negative-QTOFsplash10-000i-0900000000-7e793e1a0ff1d221dc862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 20V, Negative-QTOFsplash10-000i-0900000000-7e793e1a0ff1d221dc862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chlorobiphenyl 40V, Negative-QTOFsplash10-0f79-1900000000-57388ff8a5778a6bffb12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID15488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16322
PDB IDNot Available
ChEBI ID36716
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 ]