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Showing metabocard for Diaminochlorotriazine (HMDB0251136)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:26:30 UTC
Update Date2021-09-26 23:02:58 UTC
HMDB IDHMDB0251136
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiaminochlorotriazine
DescriptionDiaminochlorotriazine belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Based on a literature review a significant number of articles have been published on Diaminochlorotriazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diaminochlorotriazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diaminochlorotriazine 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 HMDB0251136 (Diaminochlorotriazine)

  Mrv1652309112110262D          

  9  9  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   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
  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0251136 (Diaminochlorotriazine)

HMDB0251136
     RDKit          3D
Diaminochlorotriazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9524   -0.4829   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.7693   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -2.0359   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.2943   -0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.2914   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -0.0058   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    1.3048    0.0525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.3090    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.6677    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.8202    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.0467   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.2444    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    2.1271   -0.7276 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  9 12  1  0
  9 13  1  0
M  END
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3D SDF for HMDB0251136 (Diaminochlorotriazine)

  Mrv1652309112110262D          

  9  9  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   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
  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251136

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N)C(Cl)=NN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4ClN5/c4-2-1(5)3(6)8-9-7-2/h(H2,5,9)(H2,6,7,8)

> <INCHI_KEY>
YBGBJEGPLMRYPL-UHFFFAOYSA-N

> <FORMULA>
C3H4ClN5

> <MOLECULAR_WEIGHT>
145.55

> <EXACT_MASS>
145.0155228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.761443446405353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-1,2,3-triazine-4,5-diamine

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.1502057056666666

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.94976942927389

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.378942200496258

> <JCHEM_PKA_STRONGEST_BASIC>
3.0279738333554964

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
39.2081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-1,2,3-triazine-4,5-diamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251136 (Diaminochlorotriazine)

HMDB0251136
     RDKit          3D
Diaminochlorotriazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9524   -0.4829   -0.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.7693   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -2.0359   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.2943   -0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.2914   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -0.0058   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    1.3048    0.0525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.3090    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.6677    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.8202    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    0.0467   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.2444    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    2.1271   -0.7276 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  9 12  1  0
  9 13  1  0
M  END
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PDB for HMDB0251136 (Diaminochlorotriazine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   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  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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   2.310   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0251136 (Diaminochlorotriazine)

COMPND    HMDB0251136
HETATM    1  N1  UNL     1      -1.952  -0.483  -0.021  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.553  -0.769  -0.034  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.099  -2.036  -0.090  1.00  0.00           N  
HETATM    4  N3  UNL     1       1.189  -2.294  -0.102  1.00  0.00           N  
HETATM    5  N4  UNL     1       2.039  -1.291  -0.060  1.00  0.00           N  
HETATM    6  C2  UNL     1       1.644  -0.006  -0.003  1.00  0.00           C  
HETATM    7 CL1  UNL     1       2.821   1.305   0.053  1.00  0.00          CL  
HETATM    8  C3  UNL     1       0.301   0.309   0.012  1.00  0.00           C  
HETATM    9  N5  UNL     1      -0.075   1.668   0.071  1.00  0.00           N  
HETATM   10  H1  UNL     1      -2.503  -0.820   0.804  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.379   0.047  -0.822  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.119   2.244   0.920  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.552   2.127  -0.728  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    8    9
CONECT    9   12   13
END
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SMILES for HMDB0251136 (Diaminochlorotriazine)

NC1=C(N)C(Cl)=NN=N1
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INCHI for HMDB0251136 (Diaminochlorotriazine)

InChI=1S/C3H4ClN5/c4-2-1(5)3(6)8-9-7-2/h(H2,5,9)(H2,6,7,8)
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SynonymsNot Available
Chemical FormulaC3H4ClN5
Average Molecular Weight145.55
Monoisotopic Molecular Weight145.0155228
IUPAC Name6-chloro-1,2,3-triazine-4,5-diamine
Traditional Name6-chloro-1,2,3-triazine-4,5-diamine
CAS Registry NumberNot Available
SMILES
NC1=C(N)C(Cl)=NN=N1
InChI Identifier
InChI=1S/C3H4ClN5/c4-2-1(5)3(6)8-9-7-2/h(H2,5,9)(H2,6,7,8)
InChI KeyYBGBJEGPLMRYPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct ParentAminotriazines
Alternative Parents
Substituents
  • Amino-1,2,3-triazine
  • 1,2,3-triazine
  • Imidolactam
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 ID10646553
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21897015
PDB IDNot Available
ChEBI IDNot Available
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 ]