Hmdb loader

Showing metabocard for 3,4-Dichloroaniline (HMDB0246025)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:06 UTC
Update Date2021-09-26 22:54:51 UTC
HMDB IDHMDB0246025
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dichloroaniline
Description3,4-Dichloroaniline, also known as 3,4-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. Based on a literature review very few articles have been published on 3,4-Dichloroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dichloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-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 HMDB0246025 (3,4-Dichloroaniline)


  Mrv1572004191602112D          

  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
    0.7145    1.2375    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    2.0625    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   -1.2375    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246025 (3,4-Dichloroaniline)

HMDB0246025
     RDKit          3D
3,4-Dichloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3541    0.3796   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.1520   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.1414    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -1.4070    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.3746    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.6734    0.0772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.9101    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.2335    0.0057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.1710   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.3925   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.5543    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -1.9521    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -2.4359    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.1914   -0.0537 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0246025 (3,4-Dichloroaniline)


  Mrv1572004191602112D          

  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
    0.7145    1.2375    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    2.0625    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   -1.2375    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246025

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl2N

> <MOLECULAR_WEIGHT>
162.01

> <EXACT_MASS>
160.9799046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.617782893684335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichloroaniline

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.3524092146666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7835968248206764

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.368

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloroaniline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246025 (3,4-Dichloroaniline)

HMDB0246025
     RDKit          3D
3,4-Dichloroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3541    0.3796   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.1520   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.1414    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -1.4070    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -0.3746    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.6734    0.0772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    0.9101    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.2335    0.0057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.1710   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.3925   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.5543    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -1.9521    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -2.4359    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    2.1914   -0.0537 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  9 14  1  0
M  END
Download

PDB for HMDB0246025 (3,4-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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   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  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    9                                                  
CONECT    5    2    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0246025 (3,4-Dichloroaniline)

COMPND    HMDB0246025
HETATM    1  N1  UNL     1      -2.354   0.380  -0.063  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.957   0.152  -0.030  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.476  -1.141   0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.875  -1.407   0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.794  -0.375   0.037  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.509  -0.673   0.077  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.333   0.910   0.005  1.00  0.00           C  
HETATM    8 CL2  UNL     1       2.491   2.233   0.006  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.021   1.171  -0.028  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.943   0.393  -0.903  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.853   0.554   0.853  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.218  -1.952   0.001  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.232  -2.436   0.061  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.412   2.191  -0.054  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    9
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   14
END
Download

SMILES for HMDB0246025 (3,4-Dichloroaniline)

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

INCHI for HMDB0246025 (3,4-Dichloroaniline)

InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-3,4-dichlorobenzeneChEBI
3,4-DCAChEBI
3,4-DichloranilinChEBI
3,4-DichloranilineChEBI
3,4-DichlorobenzenamineChEBI
4,5-DichloroanilineChEBI
m,p-DichloroanilineChEBI
Chemical FormulaC6H5Cl2N
Average Molecular Weight162.01
Monoisotopic Molecular Weight160.9799046
IUPAC Name3,4-dichloroaniline
Traditional Name3,4-dichloroaniline
CAS Registry NumberNot Available
SMILES
NC1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChI KeySDYWXFYBZPNOFX-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
  • 1,2-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 locationSource
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
logP2.74ALOGPS
logP2.35ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)2.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.37 m³·mol⁻¹ChemAxon
Polarizability14.62 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]+130.55930932474
DeepCCS[M-H]-126.7330932474
DeepCCS[M-2H]-164.20430932474
DeepCCS[M+Na]+139.74330932474
AllCCS[M+H]+131.032859911
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.0841 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1575.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid576.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid186.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid434.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid486.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid554.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)299.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1240.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid448.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1102.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid502.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA233.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water163.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DichloroanilineNC1=CC(Cl)=C(Cl)C=C12550.1Standard polar33892256
3,4-DichloroanilineNC1=CC(Cl)=C(Cl)C=C11354.5Standard non polar33892256
3,4-DichloroanilineNC1=CC(Cl)=C(Cl)C=C11442.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11591.5Semi standard non polar33892256
3,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11533.1Standard non polar33892256
3,4-Dichloroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11742.7Standard polar33892256
3,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1610.5Semi standard non polar33892256
3,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1690.9Standard non polar33892256
3,4-Dichloroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1687.6Standard polar33892256
3,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11808.5Semi standard non polar33892256
3,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11738.0Standard non polar33892256
3,4-Dichloroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(Cl)C(Cl)=C11874.8Standard polar33892256
3,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2031.3Semi standard non polar33892256
3,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2107.6Standard non polar33892256
3,4-Dichloroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C1905.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichloroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-fde95314775812ef74b12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-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 - 3,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-43c76730a90efe6a61e82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 50V, Positive-QTOFsplash10-004i-0900000000-fc18d880a37b793eb0b02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-b4f0db517b65c61c45792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 20V, Positive-QTOFsplash10-01t9-0900000000-b18d1b0bc35054b62e282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 40V, Positive-QTOFsplash10-004i-0900000000-29610b0d50a21801eb532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 35V, Positive-QTOFsplash10-03di-0900000000-c9ec000bbb9e79cbe9e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3,4-Dichloroaniline 30V, Positive-QTOFsplash10-004i-0900000000-6dfcd65f1c106915f8512021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-65b1fcf232bdff35d6902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 20V, Positive-QTOFsplash10-03di-0900000000-8f58a8ffe7bd605ae03a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 40V, Positive-QTOFsplash10-01q9-5900000000-c712ee8da7c95115c31b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 10V, Negative-QTOFsplash10-0a4i-0900000000-4565ba02bc898359a0d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 20V, Negative-QTOFsplash10-0a4i-0900000000-4565ba02bc898359a0d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 40V, Negative-QTOFsplash10-0a4i-4900000000-9a7ff5a15d15c2b9825f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 10V, Positive-QTOFsplash10-03di-0900000000-923795c444371b4a581e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 20V, Positive-QTOFsplash10-03di-0900000000-3a4ad8d2ffa2477ea5662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 40V, Positive-QTOFsplash10-001j-6900000000-e104bc68896e349078ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 10V, Negative-QTOFsplash10-0a4i-0900000000-0538ea7f1a225ce225ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 20V, Negative-QTOFsplash10-0a4i-0900000000-0538ea7f1a225ce225ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichloroaniline 40V, Negative-QTOFsplash10-0a59-8900000000-2ad4af9261f2c8f22fb32021-10-12Wishart 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 ID13860720
KEGG Compound IDC02791
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichloroaniline
METLIN IDNot Available
PubChem Compound7257
PDB IDNot Available
ChEBI ID16767
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003881
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 ]