Hmdb loader

Showing metabocard for Simazine (HMDB0258294)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:40:29 UTC
Update Date2021-09-26 23:15:05 UTC
HMDB IDHMDB0258294
Secondary Accession NumbersNone
Metabolite Identification
Common NameSimazine
DescriptionSimazine, also known as gesatop or princep, 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. Based on a literature review a significant number of articles have been published on Simazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Simazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Simazine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258294 (Simazine)


  Mrv1652311081820402D          

 13 13  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  4  0  0  0
  9  6  2  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258294 (Simazine)

HMDB0258294
     RDKit          3D
Simazine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.7855    3.0640    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.6721   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.1825   -0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.1285    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.5405    0.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.6485    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.5239    2.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -2.0718    1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.4270    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.8459   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.2981   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -0.5419   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -0.3287   -0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.0444    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.4619    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    3.6988    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5649   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.9811    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -2.9329    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.1519   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -0.6913   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -0.4158   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -1.0674    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4641   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.2233   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0258294 (Simazine)


  Mrv1652311081820402D          

 13 13  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  4  0  0  0
  9  6  2  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258294

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN=C1NC(Cl)=NC(N1)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <FORMULA>
C7H12ClN5

> <MOLECULAR_WEIGHT>
201.657

> <EXACT_MASS>
201.078123116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.801483682561116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3408098326666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.151816128957702

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.452715119916055

> <JCHEM_PKA_STRONGEST_BASIC>
5.276736740720878

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
52.226000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258294 (Simazine)

HMDB0258294
     RDKit          3D
Simazine
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.7855    3.0640    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.6721   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.1825   -0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.1285    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.5405    0.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.6485    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.5239    2.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -2.0718    1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.4270    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.8459   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.2981   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -0.5419   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -0.3287   -0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.0444    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.4619    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    3.6988    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5649   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.9811    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -2.9329    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -2.1519   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -0.6913   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -0.4158   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -1.0674    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4641   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.2233   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0258294 (Simazine)

HEADER    PROTEIN                                 08-NOV-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-NOV-18         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    8   11   12                                                  
CONECT    6    9   11   13                                                  
CONECT    7   10   12   13                                                  
CONECT    8    5                                                            
CONECT    9    3    6                                                       
CONECT   10    4    7                                                       
CONECT   11    5    6                                                       
CONECT   12    5    7                                                       
CONECT   13    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0258294 (Simazine)

COMPND    HMDB0258294
HETATM    1  C1  UNL     1       2.785   3.064   0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   1.672  -0.039  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.583   1.182  -0.486  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.037   0.129   0.009  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.675  -0.541   0.970  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.143  -1.649   1.517  1.00  0.00           C  
HETATM    7 CL1  UNL     1       1.971  -2.524   2.769  1.00  0.00          CL  
HETATM    8  N3  UNL     1      -0.064  -2.072   1.068  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.731  -1.427   0.108  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.859  -1.846  -0.293  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.701  -1.298  -1.289  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.830  -0.542  -0.577  1.00  0.00           C  
HETATM   13  N5  UNL     1      -0.180  -0.329  -0.420  1.00  0.00           N  
HETATM   14  H1  UNL     1       2.942   3.044   1.585  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.751   3.462   0.274  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.558   3.699   0.012  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.614   1.565  -0.868  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.214   0.981   0.768  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.463  -2.933   1.502  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.227  -2.152  -1.807  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.233  -0.691  -2.058  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.691  -0.416  -1.251  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.140  -1.067   0.333  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.379   0.464  -0.331  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.643   0.223  -1.170  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4
CONECT    4    5   13
CONECT    5    6    6
CONECT    6    7    8
CONECT    8    9   19
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   20   21
CONECT   12   22   23   24
CONECT   13   25
END
Download

SMILES for HMDB0258294 (Simazine)

CCN=C1NC(Cl)=NC(N1)=NCC
Download

INCHI for HMDB0258294 (Simazine)

InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazineChEBI
2,4-Bis(ethylamino)-6-chloro-S-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-1,3,5-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-S-triazineChEBI
6-Chloro-N,n'-diethyl-[1,3,5]triazin-2,4-diamineChEBI
6-Chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamineChEBI
GesatopChEBI
PrincepChEBI
SimanexChEBI
Herbazin-50MeSH
Herbazin 50MeSH
Herbazin50MeSH
Chemical FormulaC7H12ClN5
Average Molecular Weight201.657
Monoisotopic Molecular Weight201.078123116
IUPAC NameN-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine
Traditional NameN-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine
CAS Registry NumberNot Available
SMILES
CCN=C1NC(Cl)=NC(N1)=NCC
InChI Identifier
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChI KeyODCWYMIRDDJXKW-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
Role
Industrial application
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
logP1.28ALOGPS
logP1.34ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.23 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.84630932474
DeepCCS[M-H]-134.45130932474
DeepCCS[M-2H]-169.96930932474
DeepCCS[M+Na]+144.6330932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.032859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-145.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SimazineCCN=C1NC(Cl)=NC(N1)=NCC2397.8Standard polar33892256
SimazineCCN=C1NC(Cl)=NC(N1)=NCC1603.1Standard non polar33892256
SimazineCCN=C1NC(Cl)=NC(N1)=NCC1856.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Simazine,1TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)[NH]11713.3Semi standard non polar33892256
Simazine,1TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)[NH]11859.2Standard non polar33892256
Simazine,1TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)[NH]12694.7Standard polar33892256
Simazine,1TMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C1692.9Semi standard non polar33892256
Simazine,1TMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C1830.0Standard non polar33892256
Simazine,1TMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C2630.4Standard polar33892256
Simazine,2TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)N1[Si](C)(C)C1817.1Semi standard non polar33892256
Simazine,2TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)N1[Si](C)(C)C1876.3Standard non polar33892256
Simazine,2TMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C)C(=NCC)N1[Si](C)(C)C2428.6Standard polar33892256
Simazine,1TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)[NH]11879.2Semi standard non polar33892256
Simazine,1TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)[NH]12088.7Standard non polar33892256
Simazine,1TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)[NH]12764.5Standard polar33892256
Simazine,1TBDMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C(C)(C)C1840.1Semi standard non polar33892256
Simazine,1TBDMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C(C)(C)C2060.7Standard non polar33892256
Simazine,1TBDMS,isomer #2CCN=C1N=C(Cl)[NH]C(=NCC)N1[Si](C)(C)C(C)(C)C2645.8Standard polar33892256
Simazine,2TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)N1[Si](C)(C)C(C)(C)C2172.6Semi standard non polar33892256
Simazine,2TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)N1[Si](C)(C)C(C)(C)C2287.8Standard non polar33892256
Simazine,2TBDMS,isomer #1CCN=C1N=C(Cl)N([Si](C)(C)C(C)(C)C)C(=NCC)N1[Si](C)(C)C(C)(C)C2503.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Simazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-6910000000-6f6b1db95e5cccd40b3f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Simazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udu-9620000000-8505155b2e594b1bb0912014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 45V, Positive-QTOFsplash10-0ul0-2940000000-30748c0e2f5b82122f7f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 15V, Positive-QTOFsplash10-0udi-0090000000-3e6023b6250decbed3462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 35V, Positive-QTOFsplash10-0fk9-0930000000-8466abb0e5695be2230c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 35V, Positive-QTOFsplash10-0fk9-0940000000-494887c450be4e0bfdeb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 60V, Positive-QTOFsplash10-0ul0-3930000000-c0c85fd651a37dad89312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 90V, Positive-QTOFsplash10-0gb9-9300000000-0b08d00c2d7364671fff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 75V, Positive-QTOFsplash10-0v4j-9600000000-57b2139a668014996ab02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 55V, Positive-QTOFsplash10-00di-0900000000-9919aee0cbe7d1711f5f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 50V, Positive-QTOFsplash10-0002-0900000000-6bf03adbaeef3e6ff0122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 45V, Positive-QTOFsplash10-0udi-0590000000-e8d76becfcf4abb9b4342021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 30V, Positive-QTOFsplash10-0udi-0090000000-e04c3b23b2c44d0cd2e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 80V, Positive-QTOFsplash10-0udi-4900000000-36e642f3a70c9c8835152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 30V, Positive-QTOFsplash10-0fl0-0910000000-cbb03ebba1105d9128422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 60V, Positive-QTOFsplash10-0ul0-3920000000-c6dbff95726e49eb75a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 40V, Positive-QTOFsplash10-0002-0900000000-26f2121606fb90189a412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 35V, Positive-QTOFsplash10-0002-0920000000-0c6930de734cdd1d492a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 20V, Positive-QTOFsplash10-0udi-0590000000-554571e4ddb17bb31bc02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 75V, Positive-QTOFsplash10-0v5a-7900000000-3e5ae9cb5c0f037f4a142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Simazine 45V, Positive-QTOFsplash10-0udi-0590000000-06c08d64ab959b2d694f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 10V, Positive-QTOFsplash10-0udi-0290000000-7af8d2aec614ed62e6962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 20V, Positive-QTOFsplash10-0fk9-2950000000-2e6e03117a62e4f440592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 40V, Positive-QTOFsplash10-0006-9400000000-eafdd57a078143a4732f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 10V, Negative-QTOFsplash10-0f79-2930000000-13f0420da11a492b7f7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 20V, Negative-QTOFsplash10-0ukc-9840000000-51df93e4d6d15aa43ab62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Simazine 40V, Negative-QTOFsplash10-0006-8900000000-cd303711ba1aab711ad22016-08-03Wishart 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 ID5027
KEGG Compound IDC11172
BioCyc IDCPD-9355
BiGG IDNot Available
Wikipedia LinkSimazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27496
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 ]