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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:23:29 UTC
Update Date2021-09-26 22:51:49 UTC
HMDB IDHMDB0244215
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Dimethylnaphthalene
Description1,4-Dimethylnapthalene, also known as 1,4-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,4-Dimethylnapthalene has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 1,4-dimethylnapthalene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Dimethylnapthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-dimethylnaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Dimethylnaphthalene 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
1,4-DMNChEBI
Chemical FormulaC12H12
Average Molecular Weight156.2237
Monoisotopic Molecular Weight156.093900384
IUPAC Name1,4-dimethylnaphthalene
Traditional Name1,4-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
InChI KeyAPQSQLNWAIULLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP4.37ALOGPS
logP3.99ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-168.17130932474
DeepCCS[M+Na]+143.70930932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-132.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DimethylnaphthaleneCC1=CC=C(C)C2=CC=CC=C122061.1Standard polar33892256
1,4-DimethylnaphthaleneCC1=CC=C(C)C2=CC=CC=C121424.6Standard non polar33892256
1,4-DimethylnaphthaleneCC1=CC=C(C)C2=CC=CC=C121452.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-3cba5d8a8fb3b72e48032021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethylnaphthalene 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 - 1,4-Dimethylnaphthalene 10V, Positive-QTOFsplash10-0a4i-0900000000-0516af96d145d73515752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 20V, Positive-QTOFsplash10-0a4i-0900000000-f4fb7641d8b6536178f32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 40V, Positive-QTOFsplash10-0pec-2900000000-c899ad8bd8d297b44a172016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 10V, Negative-QTOFsplash10-0a4i-0900000000-4fa75fdaf96be705bf1c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 20V, Negative-QTOFsplash10-0a4i-0900000000-4fa75fdaf96be705bf1c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 40V, Negative-QTOFsplash10-0a4i-0900000000-4e4d040caa22eb4fcee92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 10V, Positive-QTOFsplash10-0a4i-0900000000-ddab12af8993bc2fb56c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 20V, Positive-QTOFsplash10-0a4i-0900000000-c6e6efc9227bc227d1af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 40V, Positive-QTOFsplash10-002f-3900000000-0c07337fe7f447751a0a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 10V, Negative-QTOFsplash10-0a4i-0900000000-4e868adf7649a278b06c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 20V, Negative-QTOFsplash10-0a4i-0900000000-4e868adf7649a278b06c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethylnaphthalene 40V, Negative-QTOFsplash10-056r-0900000000-f4a497e74ea3e54f22132021-10-12Wishart 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 IDFDB007065
KNApSAcK IDNot Available
Chemspider ID10829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID48609
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1149031
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 ]