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Showing metabocard for 4-Chloroaniline (HMDB0246391)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:54 UTC
Update Date2021-09-26 22:55:27 UTC
HMDB IDHMDB0246391
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chloroaniline
Description4-chloroaniline belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 4-chloroaniline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-chloroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloroaniline 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 HMDB0246391 (4-Chloroaniline)


  Mrv0541 08291401532D          

  8  8  0  0  0  0            999 V2000
    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
    0.7145   -0.4125    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
    0.7145   -1.2375    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246391 (4-Chloroaniline)

HMDB0246391
     RDKit          3D
4-Chloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3740    0.0133    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.0076    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.1506    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    1.1583    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.0259   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.0381   -0.0745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.1657   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.1744   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.6500    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.7450   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0852    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    2.0515    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -2.0991   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.0585   -0.3220 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

3D SDF for HMDB0246391 (4-Chloroaniline)


  Mrv0541 08291401532D          

  8  8  0  0  0  0            999 V2000
    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
    0.7145   -0.4125    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
    0.7145   -1.2375    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246391

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <INCHI_KEY>
QSNSCYSYFYORTR-UHFFFAOYSA-N

> <FORMULA>
C6H6ClN

> <MOLECULAR_WEIGHT>
127.572

> <EXACT_MASS>
127.018876904

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.511722789014444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloroaniline

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.7483645383333335

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4929460482000816

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
35.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloroaniline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246391 (4-Chloroaniline)

HMDB0246391
     RDKit          3D
4-Chloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3740    0.0133    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.0076    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.1506    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    1.1583    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.0259   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.0381   -0.0745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.1657   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.1744   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.6500    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.7450   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0852    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    2.0515    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -2.0991   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.0585   -0.3220 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

PDB for HMDB0246391 (4-Chloroaniline)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246391 (4-Chloroaniline)

COMPND    HMDB0246391
HETATM    1  N1  UNL     1      -2.374   0.013   0.054  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.954   0.008   0.025  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.204   1.151   0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.175   1.158   0.174  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.870  -0.026  -0.037  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.622  -0.038  -0.075  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.113  -1.166  -0.212  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.266  -1.174  -0.186  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.968  -0.650   0.589  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.853   0.745  -0.508  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.713   2.085   0.367  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.753   2.052   0.312  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.652  -2.099  -0.379  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.854  -2.058  -0.322  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8   14
END
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SMILES for HMDB0246391 (4-Chloroaniline)

NC1=CC=C(Cl)C=C1
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INCHI for HMDB0246391 (4-Chloroaniline)

InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Amino-4-chlorobenzeneChEBI
4-Amino-1-chlorobenzeneChEBI
4-Chloro-phenylamineChEBI
4-ChlorobenzenamineChEBI
p-ChloroanilineChEBI
Para-chloroanilineChEBI
4-Chloroaniline hydrochlorideMeSH
4-Chloroaniline, trifluoroboron salt (1:1)MeSH
P-ChlorophenylamineMeSH
Chemical FormulaC6H6ClN
Average Molecular Weight127.572
Monoisotopic Molecular Weight127.018876904
IUPAC Name4-chloroaniline
Traditional Name4-chloroaniline
CAS Registry NumberNot Available
SMILES
NC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChI KeyQSNSCYSYFYORTR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • 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
logP1.95ALOGPS
logP1.75ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)3.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.56 m³·mol⁻¹ChemAxon
Polarizability12.51 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]+125.00330932474
DeepCCS[M-H]-121.65230932474
DeepCCS[M-2H]-158.5330932474
DeepCCS[M+Na]+133.64130932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-122.032859911
AllCCS[M+Na-2H]-124.532859911
AllCCS[M+HCOO]-127.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-ChloroanilineNC1=CC=C(Cl)C=C12174.6Standard polar33892256
4-ChloroanilineNC1=CC=C(Cl)C=C11147.9Standard non polar33892256
4-ChloroanilineNC1=CC=C(Cl)C=C11218.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Chloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C11398.4Semi standard non polar33892256
4-Chloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C11360.3Standard non polar33892256
4-Chloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C11547.5Standard polar33892256
4-Chloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1444.6Semi standard non polar33892256
4-Chloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1521.5Standard non polar33892256
4-Chloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1564.4Standard polar33892256
4-Chloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C11605.3Semi standard non polar33892256
4-Chloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C11564.0Standard non polar33892256
4-Chloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C11715.7Standard polar33892256
4-Chloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1891.0Semi standard non polar33892256
4-Chloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1940.5Standard non polar33892256
4-Chloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1793.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-c4e63357e770929e33422021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloroaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-7900000000-92afb5d5c93110583dc92014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 65V, Positive-QTOFsplash10-0006-9000000000-af9ea709eed8c9c279ec2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 35V, Positive-QTOFsplash10-004i-3900000000-50d2c90e8ccca9b2df302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 15V, Negative-QTOFsplash10-004i-0900000000-bd5b1bbc2eeffad2ef542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 55V, Positive-QTOFsplash10-0006-9000000000-48bc490841dce4715b7a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 55V, Positive-QTOFsplash10-0006-9000000000-ac5b033ee270e28264782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 80V, Positive-QTOFsplash10-0006-9600000000-3b405ec051d91dda5d222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 35V, Positive-QTOFsplash10-0006-9000000000-3972b6c67ca55e1623592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 45V, Positive-QTOFsplash10-0006-9000000000-bd2d30a9da720669d7212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 35V, Positive-QTOFsplash10-002f-9400000000-e5d5598ad8bf5ab01e1d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 25V, Positive-QTOFsplash10-004l-8900000000-5b71bac895133408d8e02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 150V, Positive-QTOFsplash10-002f-9200000000-382b6564f3560aaf54c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 45V, Positive-QTOFsplash10-004i-1900000000-04df3402dd192702e7522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 30V, Positive-QTOFsplash10-004i-0900000000-fc49082a3e520397afcc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 120V, Positive-QTOFsplash10-0006-9300000000-8772c5615fdbe739eed02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 60V, Positive-QTOFsplash10-004l-4900000000-e4c918dedc218ca626722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 180V, Positive-QTOFsplash10-004l-9000000000-892d949f755bb0cfc1f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 55V, Positive-QTOFsplash10-004i-4900000000-dddffda88d8906d2072c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 75V, Positive-QTOFsplash10-002f-9700000000-6ff110e08420605d1b762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloroaniline 105V, Positive-QTOFsplash10-0006-9400000000-7863b587483b1d2244242021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 10V, Positive-QTOFsplash10-004i-0900000000-d8d8e617e6aa06c0f1712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 20V, Positive-QTOFsplash10-004i-0900000000-d5647a371bf14c2ee1352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 40V, Positive-QTOFsplash10-0ufs-9600000000-7639477bcb6563b97f402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 10V, Negative-QTOFsplash10-004i-0900000000-4a09dea3cc08018b3ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 20V, Negative-QTOFsplash10-004i-0900000000-16751d35d6900765ce962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloroaniline 40V, Negative-QTOFsplash10-004i-9700000000-a28b33413784ec1d26302016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID13869339
KEGG Compound IDC14450
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Chloroaniline
METLIN IDNot Available
PubChem Compound7812
PDB IDNot Available
ChEBI ID20331
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 ]