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Showing metabocard for Deisopropylatrazine (HMDB0250961)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:09 UTC
Update Date2021-09-26 23:02:42 UTC
HMDB IDHMDB0250961
Secondary Accession NumbersNone
Metabolite Identification
Common NameDeisopropylatrazine
Description6-Deisopropylatrazine belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. 6-Deisopropylatrazine exists in all living organisms, ranging from bacteria to humans. 6-Deisopropylatrazine 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-Deisopropylatrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deisopropylatrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deisopropylatrazine 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 HMDB0250961 (Deisopropylatrazine)


  Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  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
    1.4289    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 N   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 C   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 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250961 (Deisopropylatrazine)

HMDB0250961
     RDKit          3D
Deisopropylatrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.4723   -0.0595   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.6759   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.3540    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.0794    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.0491    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.7374    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    1.7315    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.5324   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -1.4969   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -3.1577   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.1814   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.5090   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.0162   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -0.2543    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -1.2381   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.4072    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    1.3548    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    2.0952    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    2.0950   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0250961 (Deisopropylatrazine)


  Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  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
    1.4289    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 N   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 C   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 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250961

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=NC(N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
IVENSCMCQBJAKW-UHFFFAOYSA-N

> <FORMULA>
C5H8ClN5

> <MOLECULAR_WEIGHT>
173.604

> <EXACT_MASS>
173.046822988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.44889180513271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1225145343333331

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.379699764965082

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.942424727717228

> <JCHEM_PKA_STRONGEST_BASIC>
3.409007147165858

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
47.555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deisopropylatrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250961 (Deisopropylatrazine)

HMDB0250961
     RDKit          3D
Deisopropylatrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.4723   -0.0595   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -0.6759   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.3540    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.0794    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.0491    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.7374    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    1.7315    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.5324   -0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -1.4969   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -3.1577   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.1814   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.5090   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    1.0162   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -0.2543    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -1.2381   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.4072    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    1.3548    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    2.0952    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    2.0950   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0250961 (Deisopropylatrazine)

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       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250961 (Deisopropylatrazine)

COMPND    HMDB0250961
HETATM    1  C1  UNL     1      -3.472  -0.060  -0.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.108  -0.676  -0.099  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.128   0.354   0.040  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.291   0.079   0.004  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.207   1.049   0.136  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.512   0.737   0.095  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.517   1.731   0.229  1.00  0.00           N  
HETATM    8  N4  UNL     1       2.961  -0.532  -0.076  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.035  -1.497  -0.206  1.00  0.00           C  
HETATM   10 CL1  UNL     1       2.593  -3.158  -0.429  1.00  0.00          CL  
HETATM   11  N5  UNL     1       0.731  -1.181  -0.165  1.00  0.00           N  
HETATM   12  H1  UNL     1      -4.190  -0.509  -0.750  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.429   1.016  -0.201  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.920  -0.254   0.983  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.997  -1.238  -1.053  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.993  -1.407   0.739  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.374   1.355   0.175  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.718   2.095   1.181  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.046   2.095  -0.586  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   18   19
CONECT    8    9
CONECT    9   10   11   11
END
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SMILES for HMDB0250961 (Deisopropylatrazine)

CCNC1=NC(N)=NC(Cl)=N1
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INCHI for HMDB0250961 (Deisopropylatrazine)

InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-4-chloro-6-(ethylamino)-S-triazineChEBI
2-Amino-4-chloro-6-ethylamino-S-triazineChEBI
2-Chloro-4-amino-6-ethylamino-S-triazineChEBI
Amino-2-chloro-6-ethylamino-S-triazineChEBI
2-chloro-4-(ethylamino)-6-amino-S-TriazineMeSH
2-CEATMeSH
Chemical FormulaC5H8ClN5
Average Molecular Weight173.604
Monoisotopic Molecular Weight173.046822988
IUPAC Name6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine
Traditional Namedeisopropylatrazine
CAS Registry NumberNot Available
SMILES
CCNC1=NC(N)=NC(Cl)=N1
InChI Identifier
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
InChI KeyIVENSCMCQBJAKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct Parent1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • Chloro-s-triazine
  • Halo-s-triazine
  • Secondary aliphatic/aromatic amine
  • N-aliphatic s-triazine
  • Aryl chloride
  • Aryl halide
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic nitrogen 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
logP1.18ALOGPS
logP1.12ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.94ChemAxon
pKa (Strongest Basic)3.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.56 m³·mol⁻¹ChemAxon
Polarizability16.45 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]+134.82730932474
DeepCCS[M-H]-131.030932474
DeepCCS[M-2H]-168.49230932474
DeepCCS[M+Na]+144.00630932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N12614.2Standard polar33892256
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N11601.2Standard non polar33892256
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N11634.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Deisopropylatrazine,1TMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N11756.3Semi standard non polar33892256
Deisopropylatrazine,1TMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N11637.4Standard non polar33892256
Deisopropylatrazine,1TMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N12693.7Standard polar33892256
Deisopropylatrazine,1TMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C1714.7Semi standard non polar33892256
Deisopropylatrazine,1TMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C1724.0Standard non polar33892256
Deisopropylatrazine,1TMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C2693.7Standard polar33892256
Deisopropylatrazine,2TMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C1761.0Semi standard non polar33892256
Deisopropylatrazine,2TMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C1783.8Standard non polar33892256
Deisopropylatrazine,2TMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C2397.7Standard polar33892256
Deisopropylatrazine,2TMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11729.2Semi standard non polar33892256
Deisopropylatrazine,2TMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N11748.9Standard non polar33892256
Deisopropylatrazine,2TMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N12445.8Standard polar33892256
Deisopropylatrazine,3TMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C1797.1Semi standard non polar33892256
Deisopropylatrazine,3TMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C1953.7Standard non polar33892256
Deisopropylatrazine,3TMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C2178.6Standard polar33892256
Deisopropylatrazine,1TBDMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N11936.5Semi standard non polar33892256
Deisopropylatrazine,1TBDMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N11801.0Standard non polar33892256
Deisopropylatrazine,1TBDMS,isomer #1CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N12745.4Standard polar33892256
Deisopropylatrazine,1TBDMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C1901.1Semi standard non polar33892256
Deisopropylatrazine,1TBDMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C1949.3Standard non polar33892256
Deisopropylatrazine,1TBDMS,isomer #2CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C2737.1Standard polar33892256
Deisopropylatrazine,2TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2093.6Semi standard non polar33892256
Deisopropylatrazine,2TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2248.2Standard non polar33892256
Deisopropylatrazine,2TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2528.9Standard polar33892256
Deisopropylatrazine,2TBDMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12098.7Semi standard non polar33892256
Deisopropylatrazine,2TBDMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12161.7Standard non polar33892256
Deisopropylatrazine,2TBDMS,isomer #2CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N12539.9Standard polar33892256
Deisopropylatrazine,3TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2306.1Semi standard non polar33892256
Deisopropylatrazine,3TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2598.1Standard non polar33892256
Deisopropylatrazine,3TBDMS,isomer #1CCN(C1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C2466.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Deisopropylatrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-4900000000-f75706ee2ec726cb0a9c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Deisopropylatrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9500000000-c58ade4d8021461f27632014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOFsplash10-00di-0900000000-19d986bde6e70ad9054a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 45V, Positive-QTOFsplash10-00di-1900000000-22d374471ed1d0f33bca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 35V, Positive-QTOFsplash10-00di-2900000000-e422c204e37d2dd03faa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 60V, Positive-QTOFsplash10-00di-4900000000-61106bfb335077899eb22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 75V, Positive-QTOFsplash10-0v5a-8900000000-84d59ad60638bd80dd302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 15V, Positive-QTOFsplash10-00di-0900000000-922ae7d2fb01030bbc9c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 90V, Positive-QTOFsplash10-0gb9-9600000000-5f7ceee16081862dcf4c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOFsplash10-00di-0900000000-a22aa680ca2c31ff161d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 15V, Positive-QTOFsplash10-00di-0900000000-c67ec843b2693dcbc6bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOFsplash10-0gb9-9400000000-223aaf080a3697b0534d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 45V, Positive-QTOFsplash10-00di-4900000000-084262c623fc3f0415a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 10V, Positive-QTOFsplash10-00di-0900000000-8a5cdfdbb100525608992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 20V, Positive-QTOFsplash10-00di-0900000000-475ee3049e3342a457e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 60V, Positive-QTOFsplash10-0g0t-9800000000-e3d3356fded9b87d24f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 90V, Positive-QTOFsplash10-0gb9-9300000000-81cd0332b568de8c19832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 40V, Positive-QTOFsplash10-007k-0900000000-52073b3f4a1394c988982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOFsplash10-008a-0900000000-ee3c421ef6055afd5a972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 75V, Positive-QTOFsplash10-0gdi-9500000000-fce9ca31abd6fb49d39c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOFsplash10-008a-0900000000-4884c7e1a5f5d97325d92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 10V, Positive-QTOFsplash10-00di-0900000000-03aaf742b698b7b15cd22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 20V, Positive-QTOFsplash10-006t-2900000000-467e1c279718984807932016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 40V, Positive-QTOFsplash10-01ox-9100000000-4f39f231d149b16192072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 10V, Negative-QTOFsplash10-03di-2900000000-e0a3cbcd00c05fc348952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 20V, Negative-QTOFsplash10-006x-7900000000-50fedb4cd541572233a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deisopropylatrazine 40V, Negative-QTOFsplash10-0f6x-9600000000-cf7a8183fdf887cdcaf42016-08-03Wishart 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 ID13278
KEGG Compound IDC06556
BioCyc IDCPD-805
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27399
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 ]