Hmdb loader

Showing metabocard for 2,4-Dichloroaniline (HMDB0245450)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:04 UTC
Update Date2021-09-26 22:53:55 UTC
HMDB IDHMDB0245450
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dichloroaniline
Description2,4-Dichloroaniline, also known as 2,4-DCA, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,4-Dichloroaniline 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 2,4-Dichloroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dichloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dichloroaniline 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245450 (2,4-Dichloroaniline)


  Mrv1572004191603382D          

  9  9  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
    1.4289    0.8250    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
    0.0000    0.8250    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    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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245450 (2,4-Dichloroaniline)

HMDB0245450
     RDKit          3D
2,4-Dichloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3355    0.0392    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.0393    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -1.2306   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.2542   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.0969   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.0826   -0.1055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.0951    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    1.1174    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    2.6244    0.3104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.1770   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.0519    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -2.1391   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -2.1939   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.0353    0.1766 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  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0245450 (2,4-Dichloroaniline)


  Mrv1572004191603382D          

  9  9  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
    1.4289    0.8250    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
    0.0000    0.8250    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    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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245450

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

> <INCHI_KEY>
KQCMTOWTPBNWDB-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl2N

> <MOLECULAR_WEIGHT>
162.01

> <EXACT_MASS>
160.9799046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.649143820435931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloroaniline

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3524092146666664

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.984791506331021

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.368

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloroaniline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245450 (2,4-Dichloroaniline)

HMDB0245450
     RDKit          3D
2,4-Dichloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3355    0.0392    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.0393    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -1.2306   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.2542   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.0969   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.0826   -0.1055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.0951    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    1.1174    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    2.6244    0.3104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.1770   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.0519    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -2.1391   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -2.1939   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    2.0353    0.1766 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  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0245450 (2,4-Dichloroaniline)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   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       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 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    2    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0245450 (2,4-Dichloroaniline)

COMPND    HMDB0245450
HETATM    1  N1  UNL     1       2.335   0.039   0.054  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.916  -0.039   0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.237  -1.231  -0.139  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.151  -1.254  -0.176  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.894  -0.097  -0.065  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -3.642  -0.083  -0.106  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -1.220   1.095   0.085  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.180   1.117   0.121  1.00  0.00           C  
HETATM    9 CL2  UNL     1       1.048   2.624   0.310  1.00  0.00          CL  
HETATM   10  H1  UNL     1       2.949   0.177  -0.755  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.806  -0.052   1.001  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.833  -2.139  -0.226  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.645  -2.194  -0.292  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.753   2.035   0.177  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    8   14
CONECT    8    9
END
Download

SMILES for HMDB0245450 (2,4-Dichloroaniline)

NC1=C(Cl)C=C(Cl)C=C1
Download

INCHI for HMDB0245450 (2,4-Dichloroaniline)

InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-2,4-dichlorobenzeneChEBI
2,4-DCAChEBI
2,4-DichloranilinChEBI
2,4-DichlorobenzenamineChEBI
2,4-DichlorophenylamineChEBI
O,p-DichloroanilineChEBI
2,4-Dichloroaniline hydrochlorideHMDB
Chemical FormulaC6H5Cl2N
Average Molecular Weight162.01
Monoisotopic Molecular Weight160.9799046
IUPAC Name2,4-dichloroaniline
Traditional Name2,4-dichloroaniline
CAS Registry NumberNot Available
SMILES
NC1=C(Cl)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChI KeyKQCMTOWTPBNWDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • 1,3-dichlorobenzene
  • 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
logP2.73ALOGPS
logP2.35ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.37 m³·mol⁻¹ChemAxon
Polarizability14.65 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]+129.27630932474
DeepCCS[M-H]-125.44830932474
DeepCCS[M-2H]-162.90330932474
DeepCCS[M+Na]+138.44230932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.432859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-126.732859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DichloroanilineNC1=C(Cl)C=C(Cl)C=C12261.6Standard polar33892256
2,4-DichloroanilineNC1=C(Cl)C=C(Cl)C=C11265.4Standard non polar33892256
2,4-DichloroanilineNC1=C(Cl)C=C(Cl)C=C11341.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1484.2Semi standard non polar33892256
2,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1450.6Standard non polar33892256
2,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1710.5Standard polar33892256
2,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C1556.0Semi standard non polar33892256
2,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C1631.3Standard non polar33892256
2,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C1660.4Standard polar33892256
2,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1707.3Semi standard non polar33892256
2,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1671.1Standard non polar33892256
2,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C=C1Cl1866.1Standard polar33892256
2,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2000.8Semi standard non polar33892256
2,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C2058.4Standard non polar33892256
2,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C=C1Cl)[Si](C)(C)C(C)(C)C1890.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-bd7deae4e5bf1a6a70af2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloroaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 25V, Positive-QTOFsplash10-03fr-0900000000-8dbbc59283e1df3c374e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 45V, Positive-QTOFsplash10-03di-0900000000-caf817eece54020f47a52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 35V, Positive-QTOFsplash10-004i-0900000000-3cf2772f71eb7717fe472021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 60V, Positive-QTOFsplash10-03fr-0900000000-2743b7edd5a168cc69db2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 30V, Positive-QTOFsplash10-03di-0900000000-2c645a683df07f0211a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 65V, Positive-QTOFsplash10-004i-0900000000-e91f6fc4c0fbd8bbc93b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 45V, Positive-QTOFsplash10-004i-0900000000-554cf50c46f646db7bf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 55V, Positive-QTOFsplash10-004i-0900000000-97cd3ba53e05fe0dca372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 150V, Positive-QTOFsplash10-006w-9100000000-16e82021636bd445deb82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 180V, Positive-QTOFsplash10-00di-9000000000-4fb99afb34a763817b722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 120V, Positive-QTOFsplash10-002e-9200000000-525d102fc88fc44168df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 105V, Positive-QTOFsplash10-002e-9400000000-e38484b0f8be6688e06a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 90V, Positive-QTOFsplash10-004j-8900000000-588053152e3c9a5840c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichloroaniline 75V, Positive-QTOFsplash10-004i-3900000000-d7931cb8963910446a642021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-23734af480eff18dfe232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 20V, Positive-QTOFsplash10-03di-0900000000-cbee92585575fc670cd22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 40V, Positive-QTOFsplash10-001i-5900000000-d5f140b77ea17c72a1022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 10V, Negative-QTOFsplash10-0a4i-0900000000-0fb098df7773264a5ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 20V, Negative-QTOFsplash10-0a4i-0900000000-0fb098df7773264a5ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 40V, Negative-QTOFsplash10-0a4i-6900000000-c064fbd8462f0cf758f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-923795c444371b4a581e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 20V, Positive-QTOFsplash10-03di-0900000000-923795c444371b4a581e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 40V, Positive-QTOFsplash10-03di-4900000000-b96e4ff4c8b31ce41a162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 10V, Negative-QTOFsplash10-0a4i-0900000000-0538ea7f1a225ce225ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichloroaniline 20V, Negative-QTOFsplash10-0a4i-0900000000-0538ea7f1a225ce225ae2021-10-12Wishart 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 ID13860817
KEGG Compound IDC14419
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichloroaniline
METLIN IDNot Available
PubChem Compound11123
PDB IDNot Available
ChEBI ID46635
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 ]