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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:41:37 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041830

Secondary Accession Numbers

HMDB41830

Metabolite Identification

Common Name

Atrazine

Description

Atrazine is an organic compound consisting of an s-triazine-ring is a widely used herbicide. Its use is controversial due to widespread contamination in drinking water and its associations with birth defects and menstrual problems when consumed by humans at concentrations below government standards. Although it has been banned in the European Union,[2] it is still one of the most widely used herbicides in the world (Wikipedia ). Atrazine is a suspected teratogen, causing demasculinization in male northern leopard frog even at low concentrations, and an estrogen disruptor. A 2010 study found that atrazine rendered 75 percent of male frogs sterile and turned one in 10 into females. A 2002 study found that exposure to atrazine caused male tadpoles to turn into hermaphrodites - frogs with both male and female sexual characteristics. But another study, requested by EPA and funded by Syngenta, was unable to reproduce these results. Atrazine was banned in the European Union (EU) in 2004 because of its persistent groundwater contamination. In the United States, however, atrazine is one of the most widely used herbicides, with 76 million pounds of it applied each year, in spite of the restriction that used to be imposed. Its endocrine disruptor effects, possible carcinogenic effect, and epidemiological connection to low sperm levels in men has led several researchers to call for banning it in the US.Rates of biodegradation are affected by atrazine's low solubility, thus surfactants may increase the degradation rate. Though the two alkyl moieties readily support growth of certain microorganisms, the atrazine ring is a poor energy source due to the oxidized state of ring carbon. In fact, the most common pathway for atrazine degradation involves the intermediate, cyanuric acid, in which carbon is fully oxidized, thus the ring is primarily a nitrogen source for aerobic microorganisms. Atrazine may be catabolized as a carbon and nitrogen source in reducing environments, and some aerobic atrazine degraders have been shown to use the compound for growth under anoxia in the presence of nitrate as an electron acceptor, a process referred to as a denitrification. When atrazine is used as a nitrogen source for bacterial growth, degradation may be regulated by the presence of alternative sources of nitrogen. In pure cultures of atrazine-degrading bacteria, as well as active soil communitites, atrazine ring nitrogen, but not carbon are assimilated into microbial biomass. Low concentrations of glucose can decrease the bioavailability, whereas higher concentrations promote the catabolism of atrazine. Tyrone Hayes, Department of Integrative Biology, University of California, notes that all of the studies that failed to conclude that atrazine caused hermaphroditism were plagued by poor experimental controls and were funded by Syngenta, one of the companies that produce the chemical. The U.S. Environmental Protection Agency (EPA) and its independent Scientific Advisory Panel (SAP) examined all available studies on this topic including Hayes' work and concluded that there are 'currently insufficient data' to determine if atrazine affects amphibian development. Hayes, formerly part of the SAP panel, resigned in 2000 to continue studies independently. The EPA and its SAP made recommendations concerning proper study design needed for further investigation into this issue. As required by the EPA, Syngenta conducted two experiments under Good Laboratory Practices (GLP) and inspection by the EPA and German regulatory authorities. The paper concluded 'These studies demonstrate that long-term exposure of larval X. laevis to atrazine at concentrations ranging from 0.01 to 100 microg/l does not affect growth, larval development, or sexual differentiation.' Another independent study in 2008 determined that 'the failure of recent studies to find that atrazine feminizes X. laevis calls into question the herbicide's role in that decline.' A report written in Environmental Science and Technology (May 15, 2008) cites the independent work of researchers in Japan, who were unable to replicate Hayes' work. 'The scientists found no hermaphrodite frogs; no increase in aromatase as measured by aromatase mRNA induction; and no increase in vitellogenin, another marker of feminization.'

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900032D          

 14 14  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
   -1.4289   -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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041830

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <FORMULA>
C8H14ClN5

> <MOLECULAR_WEIGHT>
215.683

> <EXACT_MASS>
215.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58198260263649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321989945096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063901739309

> <JCHEM_PKA_STRONGEST_BASIC>
3.202949118426763

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.215799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1   10                                                       
CONECT    5    2    3   11                                                  
CONECT    6    9   12   13                                                  
CONECT    7   10   12   14                                                  
CONECT    8   11   13   14                                                  
CONECT    9    6                                                            
CONECT   10    4    7                                                       
CONECT   11    5    8                                                       
CONECT   12    6    7                                                       
CONECT   13    6    8                                                       
CONECT   14    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041830
HETATM    1  C1  UNL     1       5.021   0.521  -0.591  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.521   0.535  -0.611  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.948  -0.341   0.372  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.549  -0.499   0.547  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.043  -1.327   1.476  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.250  -1.522   1.691  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -0.873  -2.610   2.912  1.00  0.00          CL  
HETATM    8  N3  UNL     1      -1.128  -0.831   0.912  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.679   0.011  -0.033  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.637   0.704  -0.815  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.062   0.537  -0.630  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.494  -0.898  -0.851  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.429   1.015   0.768  1.00  0.00           C  
HETATM   14  N5  UNL     1       0.641   0.169  -0.206  1.00  0.00           N  
HETATM   15  H1  UNL     1       5.455   1.094   0.263  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.387  -0.533  -0.443  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.465   0.852  -1.545  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.213   0.241  -1.652  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.173   1.570  -0.445  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.599  -0.881   0.981  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.312   1.361  -1.551  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.633   1.162  -1.344  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.666  -1.365   0.154  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.756  -1.499  -1.389  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.472  -0.930  -1.378  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.547   1.460   1.280  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.228   1.782   0.742  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.847   0.175   1.386  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5   14
CONECT    5    6
CONECT    6    7    8    8
CONECT    8    9
CONECT    9   10   14   14
CONECT   10   11   21
CONECT   11   12   13   22
CONECT   12   23   24   25
CONECT   13   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine	ChEBI
2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine	ChEBI
2-Chloro-4-ethylamino-6-isopropylamino-S-triazine	ChEBI
2-CHLORO-4-isopropylamino-6-ethylamino-1,3,5-triazine	ChEBI
2-Ethylamino-4-isopropylamino-6-chloro-S-triazine	ChEBI
6-Chloro-N-ethyl-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI
6-Chloro-N-ethyl-n'-isopropyl-1,3,5-triazine-2,4-diamine	ChEBI
1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine	HMDB
1-Chloro-3-(ethylamino)-5-(isopropylamino)-S-triazine	HMDB
2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin	HMDB
2-Chloro-4-(2-propylamino)-6-(ethylamino)-S-triazine	HMDB
2-Chloro-4-(ethylamino)-6-(isopropylamino)-S-triazine	HMDB
2-Chloro-4-ethylamineisopropylamine-S-triazine	HMDB
2-Chloro-4-isopropylamino-6-ethylamino -1,3,5-triazine	HMDB
6-Chloro-4-(ethylamino)-2-(isopropylamino)-S-triazine	HMDB
6-Chloro-N-ethyl-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	HMDB
Aatram	HMDB
Aatrex	HMDB
Aatrex 4l	HMDB
Aatrex 4LC	HMDB
Aatrex 80W	HMDB
Aatrex nine-O	HMDB
Actinite PK	HMDB
Akticon	HMDB
Aktikon	HMDB
Aktikon PK	HMDB
Aktinit a	HMDB
Aktinit PK	HMDB
Argezin	HMDB
Atazinax	HMDB
Atraflow	HMDB
Atraflow plus	HMDB
Atranex	HMDB
Atrasine	HMDB
Atrataf	HMDB
Atratol	HMDB
Atratol a	HMDB
Atrazin	HMDB
Atrazine 4l	HMDB
Atrazine 80W	HMDB
Atred	HMDB
Atrex	HMDB
Attrex	HMDB
ATZ	HMDB
Azinotox 500	HMDB
Candex	HMDB
Cekuzina-T	HMDB
Chromozin	HMDB
Crisamina	HMDB
Crisatrina	HMDB
Crisazine	HMDB
Cyazin	HMDB
Farmco atrazine	HMDB
Farmozine	HMDB
Fenamin	HMDB
Fenamine	HMDB
Fenatrol	HMDB
Fogard	HMDB
Gesaprim	HMDB
Gesaprim 50	HMDB
Gesoprim	HMDB
Griffex	HMDB
Griffex 4l	HMDB
Herbatoxol	HMDB
Hungazin	HMDB
Hungazin PK	HMDB
Inakor	HMDB
Laddock	HMDB
Maizina	HMDB
Mebazine	HMDB
Oleogesaprim	HMDB
Pitezin	HMDB
Primatol	HMDB
Primatol a	HMDB
Primaze	HMDB
Primoleo	HMDB
Radazin	HMDB
Radazin T	HMDB
Radizin	HMDB
Radizine	HMDB
Strazine	HMDB
Triazine a 1294	HMDB
Vectal	HMDB
Vectal SC	HMDB
Weedex a	HMDB
Wonuk	HMDB
Zeaphos	HMDB
Zeapos	HMDB
Zeazin	HMDB
Zeazine	HMDB
Zeopos	HMDB
Gesamprim	HMDB

Chemical Formula

C₈H₁₄ClN₅

Average Molecular Weight

215.683

Monoisotopic Molecular Weight

215.09377318

IUPAC Name

6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

Traditional Name

atrazine

CAS Registry Number

1912-24-9

SMILES

CCNC1=NC(Cl)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

MXWJVTOOROXGIU-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Chloro-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:15930 )
chloro-1,3,5-triazine (CHEBI:15930 )
Triazine herbicides (C06551 )
<i>s</i>-triazine (ATRAZINE )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.035 mg/mL at 26 °C	Not Available
LogP	2.61	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Baker	150.739	30932474
[M+H]+	Not Available	150.739	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001961

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	1.69	ALOGPS
logP	2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.22 m³·mol⁻¹	ChemAxon
Polarizability	22.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.923	30932474
DeepCCS	[M-H]-	144.095	30932474
DeepCCS	[M-2H]-	181.309	30932474
DeepCCS	[M+Na]+	156.848	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atrazine	CCNC1=NC(Cl)=NC(NC(C)C)=N1	2727.5	Standard polar	33892256
Atrazine	CCNC1=NC(Cl)=NC(NC(C)C)=N1	1687.2	Standard non polar	33892256
Atrazine	CCNC1=NC(Cl)=NC(NC(C)C)=N1	1731.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atrazine,1TMS,isomer #1	CCN(C1=NC(Cl)=NC(NC(C)C)=N1)[Si](C)(C)C	1814.4	Semi standard non polar	33892256
Atrazine,1TMS,isomer #1	CCN(C1=NC(Cl)=NC(NC(C)C)=N1)[Si](C)(C)C	1765.6	Standard non polar	33892256
Atrazine,1TMS,isomer #2	CCNC1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1	1785.0	Semi standard non polar	33892256
Atrazine,1TMS,isomer #2	CCNC1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1	1730.7	Standard non polar	33892256
Atrazine,2TMS,isomer #1	CCN(C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1820.2	Semi standard non polar	33892256
Atrazine,2TMS,isomer #1	CCN(C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1944.5	Standard non polar	33892256
Atrazine,1TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(NC(C)C)=N1)[Si](C)(C)C(C)(C)C	1953.9	Semi standard non polar	33892256
Atrazine,1TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(NC(C)C)=N1)[Si](C)(C)C(C)(C)C	1973.5	Standard non polar	33892256
Atrazine,1TBDMS,isomer #2	CCNC1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	1940.1	Semi standard non polar	33892256
Atrazine,1TBDMS,isomer #2	CCNC1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	1938.8	Standard non polar	33892256
Atrazine,2TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2173.2	Semi standard non polar	33892256
Atrazine,2TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2394.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Atrazine EI-B (Non-derivatized)	splash10-0uxr-6690000000-583f3e9640ef44c789ce	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Atrazine GC-EI-Q (Non-derivatized)	splash10-0uxu-9650000000-8ed90c24a7dac8c0763f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Atrazine EI-B (Non-derivatized)	splash10-0uxr-6690000000-583f3e9640ef44c789ce	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Atrazine GC-EI-Q (Non-derivatized)	splash10-0uxu-9650000000-8ed90c24a7dac8c0763f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4930000000-a800c662430d89a999bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0uxr-8890000000-b28a10166e9ef8427050	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-QTOF , positive-QTOF	splash10-014i-0090000000-1f8dc1708e21447c72a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-QTOF , positive-QTOF	splash10-00xr-0950000000-698ba6253f9249ac28da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-f20aaabd2097e4fd3d64	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-QTOF , positive-QTOF	splash10-007k-0900000000-5b2179fcabb41a9319e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-QTOF , positive-QTOF	splash10-000t-0900000000-bb61e6f57dde5f72c357	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-b333a1dd57dddfe03e6f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-014i-0090000000-066208bd5cb9497fe53e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-014i-0190000000-dadd355493b3a581e39c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00xr-0960000000-1af13a0d4df29165659f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-2900000000-37f6b1aa187e630690db	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-0g4j-6900000000-b43d1386f51d229ee0f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-0uxs-9700000000-2523140d0327bff497ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-014i-0090000000-066208bd5cb9497fe53e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-014i-0190000000-ad3a817f71f2c0654dd8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00xr-1960000000-6cd3e48811e8b25a7c65	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-2900000000-99e6afb84401fc17d138	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-0g4j-5900000000-d4992767b3b313839a0d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-0uxs-9800000000-eed7a36ca3c28d5cead3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-e72e1e890a493331145d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-1910000000-536c31090c6309d86073	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-0uka-3900000000-05f231a487689f088bf1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-0930000000-dd4746b8886d6bfc69c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-fe3d218f1a65007b035a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine Linear Ion Trap , positive-QTOF	splash10-00di-0900000000-b89972be10eb0cf02d8b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Atrazine Linear Ion Trap , positive-QTOF	splash10-00di-0900000000-1ea0597dc93e159072f7	2017-09-14	HMDB team, MONA	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB07392

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2169

KEGG Compound ID

C06551

BioCyc ID

ATRAZINE

BiGG ID

Not Available

Wikipedia Link

Atrazine

METLIN ID

Not Available

PubChem Compound

2256

PDB ID

Not Available

ChEBI ID

15930

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1310621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Atrazine (HMDB0041830)

MOL for HMDB0041830 (Atrazine)

3D MOL for HMDB0041830 (Atrazine)

3D SDF for HMDB0041830 (Atrazine)

3D-SDF for HMDB0041830 (Atrazine)

PDB for HMDB0041830 (Atrazine)

3D PDB for HMDB0041830 (Atrazine)

SMILES for HMDB0041830 (Atrazine)

INCHI for HMDB0041830 (Atrazine)

Structure for HMDB0041830 (Atrazine)

3D Structure for HMDB0041830 (Atrazine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra