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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:57:46 UTC

Update Date

2023-02-21 17:23:15 UTC

HMDB ID

HMDB0033249

Secondary Accession Numbers

HMDB33249

Metabolite Identification

Common Name

6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine

Description

6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine, also known as 4-deethylatrazine or 2-amino-4-chloro-6-(isopropylamino)-S-triazine, 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-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.733  -1.223   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.735  -0.407   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.735   1.224   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.733   2.040   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.039   1.224   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.039  -0.407   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -3.509  -1.223   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       2.203  -1.223   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.203  -2.856   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.509  -3.673   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.733   3.673   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.124  -3.454   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    4                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-chloro-6-(isopropylamino)-S-triazine	ChEBI
2-Chloro-4-amino-6-(isopropylamino)-S-triazine	ChEBI
4-Deethylatrazine	ChEBI
6-Chloro-N-isopropyl-1,3,5-triazine-2,4-diamine	ChEBI
Deethylatrazin	ChEBI
Desethyl atrazine	ChEBI
2-amino-4-chloro-6-(isopropylamino)-1,3,5-Triazine	HMDB
2-amino-4-chloro-6-isopropylamino-1,3,5-Triazine	HMDB
2-amino-4-isopropylamino-6-chloro-S-Triazine	HMDB
2-chloro-4-amino-6-isopropylamino-S-Triazine	HMDB
2-chloro-4-isopropylamino-6-amino-S-Triazine	HMDB
6-chloro-N-(1-Methylethyl)-1,3,5-triazine-2,4-diamine, 9ci	HMDB
6-chloro-N-(Propan-2-yl)-1,3,5-triazine-2,4-diamine	HMDB
Atrazine desethyl	HMDB
Atrazine m (des-ethyl)	HMDB
Atrazine-desethyl	HMDB
CIAT	HMDB
Deethyatrazine	HMDB
Deethylatrazine	HMDB
Des-ethyl atrazine	HMDB
Desethyl-atrazine	HMDB
Desethylatrazine	HMDB
Desisopropyl propazine	HMDB
2-CIAT	MeSH, HMDB
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI

Chemical Formula

C₆H₁₀ClN₅

Average Molecular Weight

187.63

Monoisotopic Molecular Weight

187.062473052

IUPAC Name

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

Traditional Name

desethylatrazine

CAS Registry Number

6190-65-4

SMILES

CC(C)NC1=NC(N)=NC(Cl)=N1

InChI Identifier

InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

InChI Key

DFWFIQKMSFGDCQ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:28212 )
chloro-1,3,5-triazine (CHEBI:28212 )
a small molecule (CPD-801 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033249)
Cytoplasm (HMDB: HMDB0033249)

Source

Exogenous

Exogenous (HMDB: HMDB0033249)

Food

Food (HMDB: HMDB0033249)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033249)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 137 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.2 mg/mL at 22 °C	Not Available
LogP	1.51	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.97 m³·mol⁻¹	ChemAxon
Polarizability	18.29 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]+	141.037	30932474
DeepCCS	[M-H]-	137.21	30932474
DeepCCS	[M-2H]-	174.799	30932474
DeepCCS	[M+Na]+	150.338	30932474
AllCCS	[M+H]+	141.2	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.1	32859911
AllCCS	[M-H]-	137.6	32859911
AllCCS	[M+Na-2H]-	138.9	32859911
AllCCS	[M+HCOO]-	140.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine	CC(C)NC1=NC(N)=NC(Cl)=N1	2572.6	Standard polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine	CC(C)NC1=NC(N)=NC(Cl)=N1	1583.2	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine	CC(C)NC1=NC(N)=NC(Cl)=N1	1686.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	CC(C)NC1=NC(Cl)=NC(N[Si](C)(C)C)=N1	1780.1	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	CC(C)NC1=NC(Cl)=NC(N[Si](C)(C)C)=N1	1637.5	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	CC(C)N(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C	1703.7	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	CC(C)N(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C	1694.6	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C	1759.1	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C	1734.4	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TMS,isomer #2	CC(C)NC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	1763.2	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TMS,isomer #2	CC(C)NC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	1726.7	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,3TMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1820.2	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,3TMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1882.3	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	CC(C)NC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1	1951.7	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	CC(C)NC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1	1758.8	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	CC(C)N(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C	1907.8	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	CC(C)N(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C	1878.1	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2119.5	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	CC(C)N(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2180.0	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2	CC(C)NC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2104.2	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #2	CC(C)NC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2114.1	Standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1	CC(C)N(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)C	2329.2	Semi standard non polar	33892256
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine,3TBDMS,isomer #1	CC(C)N(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)C	2493.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dv-3900000000-97171d45abd08d1a876b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-a10e57f26b5da207d59e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-29da628c248e20134739	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-2e878924f07af412fe05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-dbfa7d338ff24901a6b5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-dd3f9784a7c2f80c135d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-33467dd77dc04d00d92a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-31358f7bbca666070739	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000j-0900000000-8e924227cb10c3fcad3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-1900000000-29f6efe3081359b4e4a7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-3900000000-c3b65d177ae8ddb1e082	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0v01-6900000000-32caa26c637e0192e9d1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-d6d8f3c113e2efdb5217	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-f84cd9e77492f49cddeb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-000j-0900000000-a1e150d527eb85f822de	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-1900000000-7c82d8c174a2f4a83036	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-3900000000-a434dfae34b0098b51b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0v01-6900000000-e67f8e31b224c6d852f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-51b22d4d60f3abf48532	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-2290849e684fc9795ece	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 10V, Positive-QTOF	splash10-000i-0900000000-2288219c30d78e285c22	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 20V, Positive-QTOF	splash10-0002-1900000000-02c2f6e43828e21115c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 40V, Positive-QTOF	splash10-01ox-9200000000-d391a363aa3433451abe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 10V, Negative-QTOF	splash10-004i-1900000000-d500dcbf4d09b6eb1174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 20V, Negative-QTOF	splash10-000l-7900000000-9db2cb0a8f4f012357a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 40V, Negative-QTOF	splash10-0ktf-8900000000-c9bf1eba1347ea112565	2016-08-03	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011269

KNApSAcK ID

Not Available

Chemspider ID

21157

KEGG Compound ID

C06559

BioCyc ID

CPD-801

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22563

PDB ID

Not Available

ChEBI ID

28212

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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Bohn T, Cocco E, Gourdol L, Guignard C, Hoffmann L: Determination of atrazine and degradation products in Luxembourgish drinking water: origin and fate of potential endocrine-disrupting pesticides. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2011 Aug;28(8):1041-54. doi: 10.1080/19440049.2011.580012. Epub 2011 Jun 27. [PubMed:21707270 ]
Davis AM, Lewis SE, Bainbridge ZT, Glendenning L, Turner RD, Brodie JE: Dynamics of herbicide transport and partitioning under event flow conditions in the lower Burdekin region, Australia. Mar Pollut Bull. 2012;65(4-9):182-93. doi: 10.1016/j.marpolbul.2011.08.025. Epub 2011 Sep 19. [PubMed:21937063 ]
Gunderson MP, Veldhoen N, Skirrow RC, Macnab MK, Ding W, van Aggelen G, Helbing CC: Effect of low dose exposure to the herbicide atrazine and its metabolite on cytochrome P450 aromatase and steroidogenic factor-1 mRNA levels in the brain of premetamorphic bullfrog tadpoles (Rana catesbeiana). Aquat Toxicol. 2011 Mar;102(1-2):31-8. doi: 10.1016/j.aquatox.2010.12.019. Epub 2011 Jan 4. [PubMed:21371610 ]
Ralston-Hooper KJ, Adamec J, Jannash A, Mollenhauer R, Ochoa-Acuna H, Sepulveda MS: Use of GC x GC/TOF-MS and LC/TOF-MS for metabolomic analysis of Hyalella azteca chronically exposed to atrazine and its primary metabolite, desethylatrazine. J Appl Toxicol. 2011 Jul;31(5):399-410. doi: 10.1002/jat.1587. Epub 2010 Sep 18. [PubMed:20853443 ]
Boisvert M, Fayad PB, Sauve S: Development of a new multi-residue laser diode thermal desorption atmospheric pressure chemical ionization tandem mass spectrometry method for the detection and quantification of pesticides and pharmaceuticals in wastewater samples. Anal Chim Acta. 2012 Nov 19;754:75-82. doi: 10.1016/j.aca.2012.09.046. Epub 2012 Oct 17. [PubMed:23140957 ]
Segura PA, MacLeod SL, Lemoine P, Sauve S, Gagnon C: Quantification of carbamazepine and atrazine and screening of suspect organic contaminants in surface and drinking waters. Chemosphere. 2011 Aug;84(8):1085-94. doi: 10.1016/j.chemosphere.2011.04.056. Epub 2011 May 12. [PubMed:21565385 ]
Ngigi AN, Getenga ZM, Dorfler U, Boga HI, Kuria B, Ndalut P, Schroll R: Effects of carbon amendment on in situ atrazine degradation and total microbial biomass. J Environ Sci Health B. 2013;48(1):40-8. doi: 10.1080/03601234.2012.716727. [PubMed:23030439 ]
Nguyen JV, Olsson AO, Bravo R, Needham LL, Barr DB: Quantification of atrazine, phenylurea, and sulfonylurea herbicide metabolites in urine by high-performance liquid chromatography-tandem mass spectrometry. J Anal Toxicol. 2007 May;31(4):181-6. [PubMed:17555640 ]
Vryzas Z, Papadakis EN, Vassiliou G, Papadopoulou-Mourkidou E: Occurrence of pesticides in transboundary aquifers of North-eastern Greece. Sci Total Environ. 2012 Dec 15;441:41-8. doi: 10.1016/j.scitotenv.2012.09.074. Epub 2012 Nov 6. [PubMed:23137971 ]
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Showing metabocard for 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine (HMDB0033249)

MOL for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

3D MOL for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

3D SDF for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

3D-SDF for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

PDB for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

3D PDB for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

SMILES for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

INCHI for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

Structure for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

3D Structure for HMDB0033249 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra