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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
Thumb
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
Not 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(1.18) g/LALOGPS
logP10(1.12) g/LChemAxon
logS10(-2.3) g/LALOGPS
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 Spectral Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N12614.2Standard polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N11601.2Standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
DeisopropylatrazineCCNC1=NC(N)=NC(Cl)=N11634.7Semi standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra
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 ]