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Showing metabocard for Anilazine (HMDB0248437)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:44:41 UTC
Update Date2021-09-26 22:58:43 UTC
HMDB IDHMDB0248437
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnilazine
DescriptionAnilazine, also known as aniyaline or dairene, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on Anilazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anilazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anilazine 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 HMDB0248437 (Anilazine)

  Mrv0541 04251300582D          

 16 17  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
   -0.7145   -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
   -1.4289   -1.6500    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   -1.6500    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
    3.5724   -2.8875    0.0000 Cl  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
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3D MOL for HMDB0248437 (Anilazine)

HMDB0248437
     RDKit          3D
Anilazine
 21 22  0  0  0  0  0  0  0  0999 V2000
    5.2233   -0.6550    1.9754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.4231    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.3056   -0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.1299   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.0282   -3.0760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.0789   -0.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.1874    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.1388    1.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.0325    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.1822   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.3563   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.3733   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.2250    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.0571    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.1327    2.9762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.3664    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.2447    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.1786   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.4719   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.5096   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.2478    1.1714 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  2  0
 16  2  1  0
 14  9  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0248437 (Anilazine)

  Mrv0541 04251300582D          

 16 17  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
   -0.7145   -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
   -1.4289   -1.6500    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   -1.6500    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
    3.5724   -2.8875    0.0000 Cl  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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248437

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

> <INCHI_KEY>
IMHBYKMAHXWHRP-UHFFFAOYSA-N

> <FORMULA>
C9H5Cl3N4

> <MOLECULAR_WEIGHT>
275.522

> <EXACT_MASS>
273.957979301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.32402996671846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.3955891813333325

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.49402649308703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8641302320045163

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
66.75580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anilazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248437 (Anilazine)

HMDB0248437
     RDKit          3D
Anilazine
 21 22  0  0  0  0  0  0  0  0999 V2000
    5.2233   -0.6550    1.9754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.4231    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.3056   -0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.1299   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.0282   -3.0760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.0789   -0.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.1874    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.1388    1.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.0325    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.1822   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.3563   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.3733   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.2250    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.0571    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.1327    2.9762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.3664    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.2447    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.1786   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.4719   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.5096   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    0.2478    1.1714 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  2  0
 16  2  1  0
 14  9  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0248437 (Anilazine)

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 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       6.668  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    4                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0248437 (Anilazine)

COMPND    HMDB0248437
HETATM    1 CL1  UNL     1       5.223  -0.655   1.975  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.912  -0.423   0.824  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.124  -0.306  -0.496  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.088  -0.130  -1.333  1.00  0.00           C  
HETATM    5 CL2  UNL     1       3.333   0.028  -3.076  1.00  0.00          CL  
HETATM    6  N2  UNL     1       1.858  -0.079  -0.796  1.00  0.00           N  
HETATM    7  C3  UNL     1       1.568  -0.187   0.502  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.307  -0.139   1.090  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.936   0.032   0.471  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.058   0.182  -0.882  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.290   0.356  -1.537  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.420   0.373  -0.753  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.332   0.225   0.615  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.116   0.057   1.224  1.00  0.00           C  
HETATM   15 CL3  UNL     1      -2.007  -0.133   2.976  1.00  0.00          CL  
HETATM   16  N4  UNL     1       2.665  -0.366   1.321  1.00  0.00           N  
HETATM   17  H1  UNL     1       0.264  -0.245   2.155  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.204   0.179  -1.565  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.338   0.472  -2.620  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.385   0.510  -1.266  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.258   0.248   1.171  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7
CONECT    7    8   16   16
CONECT    8    9   17
CONECT    9   10   10   14
CONECT   10   11   18
CONECT   11   12   12   19
CONECT   12   13   20
CONECT   13   14   14   21
CONECT   14   15
END
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SMILES for HMDB0248437 (Anilazine)

ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1
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INCHI for HMDB0248437 (Anilazine)

InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(O-Chloroanilino)dichlorotriazineChEBI
2,4-Dichloro-6-(2-chloroanilino)-1,3,5-triazineChEBI
2,4-Dichloro-6-(O-chloroanilino)-S-triazineChEBI
2-(2-Chloranilin)-4,6-dichlor-1,3,5-triazinChEBI
2-Chloro-N-(4,6-dichloro-1,3,5-triazin-2-yl)anilineChEBI
AnilazinChEBI
AniyalineChEBI
DaireneChEBI
DyreneChEBI
KemateChEBI
TriasymChEBI
TriasynChEBI
ZinochlorChEBI
Kemic acidGenerator
Chemical FormulaC9H5Cl3N4
Average Molecular Weight275.522
Monoisotopic Molecular Weight273.957979301
IUPAC Name4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
Traditional Nameanilazine
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1
InChI Identifier
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
InChI KeyIMHBYKMAHXWHRP-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
  • Amino-1,3,5-triazine
  • Chloro-s-triazine
  • Halo-s-triazine
  • Aminotriazine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 1,3,5-triazine
  • Triazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
Predicted Chromatographic Properties
Spectra
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 ID7260
KEGG Compound IDC18935
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnilazine
METLIN IDNot Available
PubChem Compound7541
PDB IDNot Available
ChEBI ID82076
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 ]