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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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View in JSmolView Stereo Labels
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
PropertyValueSource
logP-0.76ALOGPS
logP-1.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)3.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.71 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.21 m³·mol⁻¹ChemAxon
Polarizability11.76 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]+127.92830932474
DeepCCS[M-H]-124.330932474
DeepCCS[M-2H]-161.82730932474
DeepCCS[M+Na]+136.92130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6967 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid780.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid364.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid71.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid276.9 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 Acid296.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)347.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid662.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid767.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate575.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA312.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water232.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiaminochlorotriazineNC1=C(N)C(Cl)=NN=N12253.3Standard polar33892256
DiaminochlorotriazineNC1=C(N)C(Cl)=NN=N11445.7Standard non polar33892256
DiaminochlorotriazineNC1=C(N)C(Cl)=NN=N11658.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diaminochlorotriazine,1TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N1653.0Semi standard non polar33892256
Diaminochlorotriazine,1TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N1594.6Standard non polar33892256
Diaminochlorotriazine,1TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N2959.0Standard polar33892256
Diaminochlorotriazine,1TMS,isomer #2C[Si](C)(C)NC1=C(N)N=NN=C1Cl1701.0Semi standard non polar33892256
Diaminochlorotriazine,1TMS,isomer #2C[Si](C)(C)NC1=C(N)N=NN=C1Cl1573.1Standard non polar33892256
Diaminochlorotriazine,1TMS,isomer #2C[Si](C)(C)NC1=C(N)N=NN=C1Cl2877.7Standard polar33892256
Diaminochlorotriazine,2TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C1718.0Semi standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C1611.5Standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #1C[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C2613.3Standard polar33892256
Diaminochlorotriazine,2TMS,isomer #2C[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C1659.6Semi standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #2C[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C1664.8Standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #2C[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C2832.9Standard polar33892256
Diaminochlorotriazine,2TMS,isomer #3C[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C1661.5Semi standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #3C[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C1657.5Standard non polar33892256
Diaminochlorotriazine,2TMS,isomer #3C[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C2632.4Standard polar33892256
Diaminochlorotriazine,3TMS,isomer #1C[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C)[Si](C)(C)C1729.4Semi standard non polar33892256
Diaminochlorotriazine,3TMS,isomer #1C[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C)[Si](C)(C)C1728.4Standard non polar33892256
Diaminochlorotriazine,3TMS,isomer #1C[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C)[Si](C)(C)C2328.3Standard polar33892256
Diaminochlorotriazine,3TMS,isomer #2C[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C1728.1Semi standard non polar33892256
Diaminochlorotriazine,3TMS,isomer #2C[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C1722.8Standard non polar33892256
Diaminochlorotriazine,3TMS,isomer #2C[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C2261.0Standard polar33892256
Diaminochlorotriazine,4TMS,isomer #1C[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1790.5Semi standard non polar33892256
Diaminochlorotriazine,4TMS,isomer #1C[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1879.5Standard non polar33892256
Diaminochlorotriazine,4TMS,isomer #1C[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1976.0Standard polar33892256
Diaminochlorotriazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N1904.6Semi standard non polar33892256
Diaminochlorotriazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N1718.4Standard non polar33892256
Diaminochlorotriazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N3101.4Standard polar33892256
Diaminochlorotriazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(N)N=NN=C1Cl1944.6Semi standard non polar33892256
Diaminochlorotriazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(N)N=NN=C1Cl1690.6Standard non polar33892256
Diaminochlorotriazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(N)N=NN=C1Cl3049.9Standard polar33892256
Diaminochlorotriazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C(C)(C)C2173.2Semi standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C(C)(C)C1991.7Standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N[Si](C)(C)C(C)(C)C2717.7Standard polar33892256
Diaminochlorotriazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C(C)(C)C2080.7Semi standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C(C)(C)C2053.5Standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N)[Si](C)(C)C(C)(C)C2826.0Standard polar33892256
Diaminochlorotriazine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C(C)(C)C2082.4Semi standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C(C)(C)C2052.0Standard non polar33892256
Diaminochlorotriazine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=C(N)N=NN=C1Cl)[Si](C)(C)C(C)(C)C2678.3Standard polar33892256
Diaminochlorotriazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2349.0Semi standard non polar33892256
Diaminochlorotriazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2349.0Standard non polar33892256
Diaminochlorotriazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(Cl)N=NN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2536.1Standard polar33892256
Diaminochlorotriazine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2334.0Semi standard non polar33892256
Diaminochlorotriazine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2348.0Standard non polar33892256
Diaminochlorotriazine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2481.8Standard polar33892256
Diaminochlorotriazine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2535.4Semi standard non polar33892256
Diaminochlorotriazine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2646.3Standard non polar33892256
Diaminochlorotriazine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN=NC(Cl)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2392.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diaminochlorotriazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-7900000000-fb1a2b97518bb9a2cf432021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diaminochlorotriazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 10V, Positive-QTOFsplash10-0002-0900000000-903e9b7ad420f8b0e3992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 20V, Positive-QTOFsplash10-0002-0900000000-b2697769e9f488df15df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 40V, Positive-QTOFsplash10-08fu-9000000000-181acc6d3d813d6693942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 10V, Negative-QTOFsplash10-0006-0900000000-c48a5f0f162f80ade1e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 20V, Negative-QTOFsplash10-001l-9700000000-80b6d613fd2c27bbf0682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminochlorotriazine 40V, Negative-QTOFsplash10-0f8c-9000000000-f9c5325fbc23d63691c12021-10-12Wishart 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 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 ]