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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:47:01 UTC
Update Date2021-09-26 22:57:34 UTC
HMDB IDHMDB0247712
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine
Description3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. Based on a literature review very few articles have been published on 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl)methyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 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
3-(5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methylpyridineHMDB
Chemical FormulaC13H9Cl2N5
Average Molecular Weight306.15
Monoisotopic Molecular Weight305.0235007
IUPAC Name3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine
Traditional Name3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl
InChI Identifier
InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2
InChI KeyMMPAULQSJLVKHP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTetrazoles
Direct ParentPhenyltetrazoles and derivatives
Alternative Parents
Substituents
  • Phenyltetrazole
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.32ALOGPS
logP3.09ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)5.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.7 m³·mol⁻¹ChemAxon
Polarizability27.4 ųChemAxon
Number of Rings3ChemAxon
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]+159.77230932474
DeepCCS[M-H]-157.41530932474
DeepCCS[M-2H]-190.34230932474
DeepCCS[M+Na]+165.86630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridineClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl3605.2Standard polar33892256
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridineClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl2528.3Standard non polar33892256
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridineClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl2619.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9830000000-dcb1265d38fe3601c8982021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Positive-QTOFsplash10-0a4i-0009000000-dd6c5f2947d9a66603ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Positive-QTOFsplash10-0a4i-0019000000-45a28b2f4a72e099b1ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Positive-QTOFsplash10-00r6-9820000000-2017b2908a7d4cc88d142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Negative-QTOFsplash10-0udi-0009000000-f23473ee08a778949c0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Negative-QTOFsplash10-0udi-0009000000-f23473ee08a778949c0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Negative-QTOFsplash10-0690-6900000000-8631484e70a6a183c6572021-10-12Wishart 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 ID9848650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11673921
PDB IDNot Available
ChEBI IDNot Available
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 ]