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Showing metabocard for 2,6-Dichloro-4-nitroaniline (HMDB0245510)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:28 UTC
Update Date2021-09-26 22:54:01 UTC
HMDB IDHMDB0245510
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Dichloro-4-nitroaniline
Description2,6-Dichloro-4-nitroaniline, also known as DCNA or dicloran, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a small amount of articles have been published on 2,6-Dichloro-4-nitroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-dichloro-4-nitroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Dichloro-4-nitroaniline 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 HMDB0245510 (2,6-Dichloro-4-nitroaniline)


  Mrv0541 04251301002D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  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    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
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3D MOL for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

HMDB0245510
     RDKit          3D
2,6-Dichloro-4-nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7817    0.2356   -0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.0952   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    1.0610   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    2.4420   -1.3144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.9570   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.1237    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.2198    0.0213 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5130    0.6903   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -1.2650    0.5812 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6245   -1.0853    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.9889    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.2252    1.3095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -0.2727    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.8995   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    1.7297   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.9297    1.0402 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0245510 (2,6-Dichloro-4-nitroaniline)


  Mrv0541 04251301002D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  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    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
> <DATABASE_ID>
HMDB0245510

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

> <INCHI_KEY>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2N2O2

> <MOLECULAR_WEIGHT>
207.014

> <EXACT_MASS>
205.964982796

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9769100818673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-nitroaniline

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.292393404

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.440674362432496

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545437961690351

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
47.6927

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batran

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

HMDB0245510
     RDKit          3D
2,6-Dichloro-4-nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7817    0.2356   -0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.0952   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    1.0610   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    2.4420   -1.3144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.9570   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.1237    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.2198    0.0213 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5130    0.6903   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -1.2650    0.5812 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6245   -1.0853    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.9889    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.2252    1.3095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -0.2727    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.8995   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    1.7297   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.9297    1.0402 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    5                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

COMPND    HMDB0245510
HETATM    1  N1  UNL     1      -2.782   0.236  -0.030  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.377   0.095  -0.002  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.575   1.061  -0.571  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -1.366   2.442  -1.314  1.00  0.00          CL  
HETATM    5  C3  UNL     1       0.811   0.957  -0.563  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.435  -0.124   0.019  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.852  -0.220   0.021  1.00  0.00           N1+
HETATM    8  O1  UNL     1       3.513   0.690  -0.511  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.530  -1.265   0.581  1.00  0.00           O1-
HETATM   10  C5  UNL     1       0.625  -1.085   0.586  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.761  -0.989   0.582  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -1.767  -2.225   1.310  1.00  0.00          CL  
HETATM   13  H1  UNL     1      -3.439  -0.273   0.589  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.225   0.900  -0.721  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.412   1.730  -1.017  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.114  -1.930   1.040  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    5    6    6   15
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   11   16
CONECT   11   12
END
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SMILES for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
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INCHI for HMDB0245510 (2,6-Dichloro-4-nitroaniline)

InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-2,6-dichloro-4-nitrobenzeneChEBI
2,6-Dichloro-4-nitrobenzenamineChEBI
4-Nitro-2,6-dichloroanilineChEBI
AllisanChEBI
BatranChEBI
BortranChEBI
BotranChEBI
CNAChEBI
DCNAChEBI
DichloranChEBI
DicloranChEBI
DitranilChEBI
ResisanChEBI
2,6-Dichlor-4-nitroanilineHMDB
AlizanHMDB
2,6-Dichloro-4-nitroanilineKEGG
Chemical FormulaC6H4Cl2N2O2
Average Molecular Weight207.014
Monoisotopic Molecular Weight205.964982796
IUPAC Name2,6-dichloro-4-nitroaniline
Traditional Namebatran
CAS Registry NumberNot Available
SMILES
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChI KeyBIXZHMJUSMUDOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • 1,3-dichlorobenzene
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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
logP3.01ALOGPS
logP2.29ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.44ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.69 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.85130932474
DeepCCS[M-H]-132.41630932474
DeepCCS[M-2H]-169.00830932474
DeepCCS[M+Na]+144.60730932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-132.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.717 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1467.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid580.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid420.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid515.7 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 Acid615.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)545.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1329.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid446.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1128.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid516.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate565.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA346.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water143.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dichloro-4-nitroanilineNC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O2896.7Standard polar33892256
2,6-Dichloro-4-nitroanilineNC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O1644.9Standard non polar33892256
2,6-Dichloro-4-nitroanilineNC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O1714.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dichloro-4-nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl1785.6Semi standard non polar33892256
2,6-Dichloro-4-nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl1855.0Standard non polar33892256
2,6-Dichloro-4-nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl2234.0Standard polar33892256
2,6-Dichloro-4-nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C1848.9Semi standard non polar33892256
2,6-Dichloro-4-nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C1934.9Standard non polar33892256
2,6-Dichloro-4-nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C2083.1Standard polar33892256
2,6-Dichloro-4-nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl2064.4Semi standard non polar33892256
2,6-Dichloro-4-nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl2022.7Standard non polar33892256
2,6-Dichloro-4-nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl2357.4Standard polar33892256
2,6-Dichloro-4-nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C(C)(C)C2316.8Semi standard non polar33892256
2,6-Dichloro-4-nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C(C)(C)C2367.7Standard non polar33892256
2,6-Dichloro-4-nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(Cl)C=C([N+](=O)[O-])C=C1Cl)[Si](C)(C)C(C)(C)C2257.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloro-4-nitroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-8970000000-f8aa6d874551ff2bff552021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dichloro-4-nitroaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0729-5930000000-a0899eaaf014390e32482014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 30V, Negative-QTOFsplash10-0udi-0090000000-b3da31481e5c73bf74ec2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 15V, Negative-QTOFsplash10-0udi-0090000000-0f5f22a2d99973ee8d182021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 45V, Negative-QTOFsplash10-0udi-0290000000-4c01c78dc155a167e4872021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 60V, Negative-QTOFsplash10-0udi-0890000000-f37213b258968ca9f87a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 10V, Positive-QTOFsplash10-0a4i-0090000000-7f496689e32c188ea2f42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 20V, Positive-QTOFsplash10-0002-0920000000-1e5579a33f400f2ca31a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 40V, Positive-QTOFsplash10-002b-1910000000-80e91e882760bb734bb32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 10V, Negative-QTOFsplash10-0udi-0190000000-759636bcfff01c91aeb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 20V, Negative-QTOFsplash10-0udi-0090000000-a5895badf2506dee4e742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dichloro-4-nitroaniline 40V, Negative-QTOFsplash10-0uxs-4950000000-cf2dceabcd53d45508772016-08-03Wishart 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 ID7152
KEGG Compound IDC11000
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7430
PDB IDNot Available
ChEBI ID27864
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1166331
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 ]