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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:07:09 UTC

Update Date

2021-09-26 23:02:42 UTC

HMDB ID

HMDB0250961

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deisopropylatrazine

Description

6-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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-chloro-6-(ethylamino)-S-triazine	ChEBI
2-Amino-4-chloro-6-ethylamino-S-triazine	ChEBI
2-Chloro-4-amino-6-ethylamino-S-triazine	ChEBI
Amino-2-chloro-6-ethylamino-S-triazine	ChEBI
2-chloro-4-(ethylamino)-6-amino-S-Triazine	MeSH
2-CEAT	MeSH

Chemical Formula

C₅H₈ClN₅

Average Molecular Weight

173.604

Monoisotopic Molecular Weight

173.046822988

IUPAC Name

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

Traditional Name

deisopropylatrazine

CAS Registry Number

Not 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 Key

IVENSCMCQBJAKW-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:27399 )
chloro-1,3,5-triazine (CHEBI:27399 )
a small molecule (CPD-805 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.18	ALOGPS
logP	1.12	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	3.41	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	47.56 m³·mol⁻¹	ChemAxon
Polarizability	16.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	134.827	30932474
DeepCCS	[M-H]-	131.0	30932474
DeepCCS	[M-2H]-	168.492	30932474
DeepCCS	[M+Na]+	144.006	30932474
AllCCS	[M+H]+	137.7	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.8	32859911
AllCCS	[M-H]-	133.0	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	136.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deisopropylatrazine	CCNC1=NC(N)=NC(Cl)=N1	2614.2	Standard polar	33892256
Deisopropylatrazine	CCNC1=NC(N)=NC(Cl)=N1	1601.2	Standard non polar	33892256
Deisopropylatrazine	CCNC1=NC(N)=NC(Cl)=N1	1634.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deisopropylatrazine,1TMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N1	1756.3	Semi standard non polar	33892256
Deisopropylatrazine,1TMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N1	1637.4	Standard non polar	33892256
Deisopropylatrazine,1TMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C)=N1	2693.7	Standard polar	33892256
Deisopropylatrazine,1TMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C	1714.7	Semi standard non polar	33892256
Deisopropylatrazine,1TMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C	1724.0	Standard non polar	33892256
Deisopropylatrazine,1TMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C	2693.7	Standard polar	33892256
Deisopropylatrazine,2TMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C	1761.0	Semi standard non polar	33892256
Deisopropylatrazine,2TMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C	1783.8	Standard non polar	33892256
Deisopropylatrazine,2TMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C)=N1)[Si](C)(C)C	2397.7	Standard polar	33892256
Deisopropylatrazine,2TMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	1729.2	Semi standard non polar	33892256
Deisopropylatrazine,2TMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	1748.9	Standard non polar	33892256
Deisopropylatrazine,2TMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	2445.8	Standard polar	33892256
Deisopropylatrazine,3TMS,isomer #1	CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1797.1	Semi standard non polar	33892256
Deisopropylatrazine,3TMS,isomer #1	CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1953.7	Standard non polar	33892256
Deisopropylatrazine,3TMS,isomer #1	CCN(C1=NC(Cl)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2178.6	Standard polar	33892256
Deisopropylatrazine,1TBDMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1	1936.5	Semi standard non polar	33892256
Deisopropylatrazine,1TBDMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1	1801.0	Standard non polar	33892256
Deisopropylatrazine,1TBDMS,isomer #1	CCNC1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1	2745.4	Standard polar	33892256
Deisopropylatrazine,1TBDMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C	1901.1	Semi standard non polar	33892256
Deisopropylatrazine,1TBDMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C	1949.3	Standard non polar	33892256
Deisopropylatrazine,1TBDMS,isomer #2	CCN(C1=NC(N)=NC(Cl)=N1)[Si](C)(C)C(C)(C)C	2737.1	Standard polar	33892256
Deisopropylatrazine,2TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2093.6	Semi standard non polar	33892256
Deisopropylatrazine,2TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2248.2	Standard non polar	33892256
Deisopropylatrazine,2TBDMS,isomer #1	CCN(C1=NC(Cl)=NC(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2528.9	Standard polar	33892256
Deisopropylatrazine,2TBDMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2098.7	Semi standard non polar	33892256
Deisopropylatrazine,2TBDMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2161.7	Standard non polar	33892256
Deisopropylatrazine,2TBDMS,isomer #2	CCNC1=NC(Cl)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2539.9	Standard polar	33892256
Deisopropylatrazine,3TBDMS,isomer #1	CCN(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	2306.1	Semi standard non polar	33892256
Deisopropylatrazine,3TBDMS,isomer #1	CCN(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	2598.1	Standard non polar	33892256
Deisopropylatrazine,3TBDMS,isomer #1	CCN(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	2466.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deisopropylatrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-4900000000-f75706ee2ec726cb0a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deisopropylatrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9500000000-c58ade4d8021461f2763	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOF	splash10-00di-0900000000-19d986bde6e70ad9054a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 45V, Positive-QTOF	splash10-00di-1900000000-22d374471ed1d0f33bca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 35V, Positive-QTOF	splash10-00di-2900000000-e422c204e37d2dd03faa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 60V, Positive-QTOF	splash10-00di-4900000000-61106bfb335077899eb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 75V, Positive-QTOF	splash10-0v5a-8900000000-84d59ad60638bd80dd30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 15V, Positive-QTOF	splash10-00di-0900000000-922ae7d2fb01030bbc9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 90V, Positive-QTOF	splash10-0gb9-9600000000-5f7ceee16081862dcf4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOF	splash10-00di-0900000000-a22aa680ca2c31ff161d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 15V, Positive-QTOF	splash10-00di-0900000000-c67ec843b2693dcbc6bb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOF	splash10-0gb9-9400000000-223aaf080a3697b0534d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 45V, Positive-QTOF	splash10-00di-4900000000-084262c623fc3f0415a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 10V, Positive-QTOF	splash10-00di-0900000000-8a5cdfdbb10052560899	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 20V, Positive-QTOF	splash10-00di-0900000000-475ee3049e3342a457e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 60V, Positive-QTOF	splash10-0g0t-9800000000-e3d3356fded9b87d24f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 90V, Positive-QTOF	splash10-0gb9-9300000000-81cd0332b568de8c1983	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 40V, Positive-QTOF	splash10-007k-0900000000-52073b3f4a1394c98898	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOF	splash10-008a-0900000000-ee3c421ef6055afd5a97	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 75V, Positive-QTOF	splash10-0gdi-9500000000-fce9ca31abd6fb49d39c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deisopropylatrazine 30V, Positive-QTOF	splash10-008a-0900000000-4884c7e1a5f5d97325d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 10V, Positive-QTOF	splash10-00di-0900000000-03aaf742b698b7b15cd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 20V, Positive-QTOF	splash10-006t-2900000000-467e1c27971898480793	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 40V, Positive-QTOF	splash10-01ox-9100000000-4f39f231d149b1619207	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 10V, Negative-QTOF	splash10-03di-2900000000-e0a3cbcd00c05fc34895	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 20V, Negative-QTOF	splash10-006x-7900000000-50fedb4cd541572233a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deisopropylatrazine 40V, Negative-QTOF	splash10-0f6x-9600000000-cf7a8183fdf887cdcaf4	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13278

KEGG Compound ID

C06556

BioCyc ID

CPD-805

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27399

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

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 ]

Showing metabocard for Deisopropylatrazine (HMDB0250961)

MOL for HMDB0250961 (Deisopropylatrazine)

3D MOL for HMDB0250961 (Deisopropylatrazine)

3D SDF for HMDB0250961 (Deisopropylatrazine)

3D-SDF for HMDB0250961 (Deisopropylatrazine)

PDB for HMDB0250961 (Deisopropylatrazine)

3D PDB for HMDB0250961 (Deisopropylatrazine)

SMILES for HMDB0250961 (Deisopropylatrazine)

INCHI for HMDB0250961 (Deisopropylatrazine)

Structure for HMDB0250961 (Deisopropylatrazine)

3D Structure for HMDB0250961 (Deisopropylatrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra