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Showing metabocard for 6-Chloro-1,3,5-triazine-2,4-diamine (HMDB0246174)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:12:37 UTC
Update Date2021-09-26 22:55:04 UTC
HMDB IDHMDB0246174
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Chloro-1,3,5-triazine-2,4-diamine
Description6-Chloro-1,3,5-triazine-2,4-diamine, also known as 2,4-diamino-6-chloro-1,3,5-triazine or 2-chloro-4,6-diamino-S-triazine, belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom. 6-Chloro-1,3,5-triazine-2,4-diamine 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 very few articles have been published on 6-Chloro-1,3,5-triazine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-1,3,5-triazine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-1,3,5-triazine-2,4-diamine 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 HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)


  Mrv1572004221604012D          

  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
    0.7145    1.2375    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
    2.1434   -0.4125    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
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3D MOL for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

HMDB0246174
     RDKit          3D
6-Chloro-1,3,5-triazine-2,4-diamine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6454   -0.6265   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.1878   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.1179   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.4959    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    3.2099    0.1872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.6118    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.6928    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -1.5750    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.0761   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.0935   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.9616    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.2289    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.1035   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9  2  1  0
  1 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
M  END
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3D SDF for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)


  Mrv1572004221604012D          

  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
    0.7145    1.2375    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
    2.1434   -0.4125    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246174

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)

> <INCHI_KEY>
FVFVNNKYKYZTJU-UHFFFAOYSA-N

> <FORMULA>
C3H4ClN5

> <MOLECULAR_WEIGHT>
145.55

> <EXACT_MASS>
145.0155228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.053599856188182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
0.1798417919999999

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.87585744340593

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.018027801608872

> <JCHEM_PKA_STRONGEST_BASIC>
4.8571137980334775

> <JCHEM_POLAR_SURFACE_AREA>
84.12

> <JCHEM_REFRACTIVITY>
53.7652

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deisopropyldeethylatrazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

HMDB0246174
     RDKit          3D
6-Chloro-1,3,5-triazine-2,4-diamine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6454   -0.6265   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.1878   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.1179   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    1.4959    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    3.2099    0.1872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.6118    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.6928    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -1.5750    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.0761   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.0935   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.9616    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.2289    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.1035   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9  2  1  0
  1 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
M  END
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PDB for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-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       1.334   2.310   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 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    4    7    8                                                  
CONECT    2    5    7    9                                                  
CONECT    3    6    8    9                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    1    2                                                       
CONECT    8    1    3                                                       
CONECT    9    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

COMPND    HMDB0246174
HETATM    1  N1  UNL     1       2.645  -0.627  -0.216  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.435  -0.188  -0.110  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.123   1.118  -0.029  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.163   1.496   0.079  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -0.601   3.210   0.187  1.00  0.00          CL  
HETATM    6  N3  UNL     1      -1.174   0.612   0.111  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.882  -0.693   0.031  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.825  -1.575   0.059  1.00  0.00           N  
HETATM    9  N5  UNL     1       0.427  -1.076  -0.079  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.402   0.093  -0.237  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.173   0.962   0.197  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.801  -1.229   0.143  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.587  -2.103  -0.136  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    9
CONECT    3    4    4
CONECT    4    5    6
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    8   12
CONECT    9   13
END
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SMILES for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

ClC1=NC(=N)NC(=N)N1
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INCHI for HMDB0246174 (6-Chloro-1,3,5-triazine-2,4-diamine)

InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Diamino-6-chloro-1,3,5-triazineChEBI
2,4-Diamino-6-chloro-S-triazineChEBI
2-Chloro-4,6-diamino-S-triazineChEBI
2-Chloro-4,6-diaminotriazineChEBI
DeisopropyldeethylatrazineChEBI
2-CAATHMDB
Chemical FormulaC3H4ClN5
Average Molecular Weight145.55
Monoisotopic Molecular Weight145.0155228
IUPAC Name6-chloro-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional Namedeisopropyldeethylatrazine
CAS Registry NumberNot Available
SMILES
ClC1=NC(=N)NC(=N)N1
InChI Identifier
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
InChI KeyFVFVNNKYKYZTJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentChloro-s-triazines
Alternative Parents
Substituents
  • Chloro-s-triazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-1.2ALOGPS
logP0.18ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)8.02ChemAxon
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.77 m³·mol⁻¹ChemAxon
Polarizability12.05 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]+136.00930932474
DeepCCS[M-H]-133.11830932474
DeepCCS[M-2H]-169.88230932474
DeepCCS[M+Na]+145.02530932474
AllCCS[M+H]+133.632859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Chloro-1,3,5-triazine-2,4-diamineClC1=NC(=N)NC(=N)N13133.8Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamineClC1=NC(=N)NC(=N)N11612.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamineClC1=NC(=N)NC(=N)N11771.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]11573.1Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]11625.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]12732.0Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N1599.1Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N1667.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #2C[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N2825.2Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]11573.1Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]11625.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #3C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]12732.0Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N1710.6Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N1641.7Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N2813.8Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)[NH]11647.8Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)[NH]11793.1Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)[NH]12608.3Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)[NH]11501.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)[NH]11793.3Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)[NH]12577.8Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C1637.6Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C1791.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C2554.5Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C)C1=N1751.4Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C)C1=N1771.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #4C[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C)C1=N2556.6Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C1637.6Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C1791.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #5C[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C2554.5Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C1682.9Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C1743.7Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TMS,isomer #6C[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C2594.4Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11629.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]11864.1Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]12439.9Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C1755.8Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C1868.6Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C2399.9Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1612.2Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C1866.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #3C[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C2369.4Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N([Si](C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C1841.0Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N([Si](C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C1825.1Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TMS,isomer #4C[Si](C)(C)N=C1N([Si](C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C2386.1Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1795.0Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C1867.0Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C2191.5Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]11827.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]11833.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)[NH]12867.4Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N1874.1Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N1827.9Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=N)N=C(Cl)[NH]C1=N2803.4Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]11827.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]11833.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)[NH]12867.4Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N1973.8Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N1822.9Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)[NH]C1=N2857.7Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)[NH]12116.5Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)[NH]12171.5Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)[NH]12710.8Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]11908.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12149.6Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]12706.2Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2026.7Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2167.5Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N)N1[Si](C)(C)C(C)(C)C2594.7Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2235.5Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2179.8Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(Cl)=NC(=N)N([Si](C)(C)C(C)(C)C)C1=N2563.1Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2026.7Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2167.5Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2594.7Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C(C)(C)C2190.1Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C(C)(C)C2167.7Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N=C(Cl)N1[Si](C)(C)C(C)(C)C2711.6Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12277.9Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12446.5Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]12623.8Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2414.7Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2481.3Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2531.2Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2195.4Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2457.1Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2522.0Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2434.8Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2448.2Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(Cl)=NC(=N)N1[Si](C)(C)C(C)(C)C2530.9Standard polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2598.3Semi standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2643.9Standard non polar33892256
6-Chloro-1,3,5-triazine-2,4-diamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2532.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-5900000000-e3758f466e537c4445182021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 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 - 6-Chloro-1,3,5-triazine-2,4-diamine 30V, Positive-QTOFsplash10-0gb9-9300000000-df8e68f22d657bda5e902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 10V, Positive-QTOFsplash10-0002-0900000000-a546b5f84476b67539ba2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 10V, Positive-QTOFsplash10-0002-0900000000-8393056ffe03afc64aeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 20V, Positive-QTOFsplash10-0002-2900000000-59797f5a5ea5bd9f23f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 40V, Positive-QTOFsplash10-00kf-9000000000-9d19d8fed2fa47bddda42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 10V, Negative-QTOFsplash10-000x-6900000000-a95d129d272aa8483fe42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 20V, Negative-QTOFsplash10-0006-8900000000-e24c1ad3983091f6256d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 40V, Negative-QTOFsplash10-00kf-9100000000-0df4378fbe182ba678f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 10V, Positive-QTOFsplash10-0002-0900000000-903e9b7ad420f8b0e3992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 20V, Positive-QTOFsplash10-0002-1900000000-dc7e95b4c74bef34cd9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 40V, Positive-QTOFsplash10-014l-9000000000-498c159027df49be78362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 10V, Negative-QTOFsplash10-0006-0900000000-4f8864d7cf5fc3de79342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 20V, Negative-QTOFsplash10-00kf-9200000000-80e2d7891047f4418a1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Chloro-1,3,5-triazine-2,4-diamine 40V, Negative-QTOFsplash10-014i-9000000000-a6e3fccf87e557ff67532021-10-12Wishart 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 ID17781
KEGG Compound IDC06560
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18831
PDB IDNot Available
ChEBI ID27726
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 ]