Showing metabocard for 1,2,4-Trimethylbenzene (BMDB0096092)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:04 UTC
Update Date2020-04-22 18:56:00 UTC
BMDB IDBMDB0096092
Secondary Accession Numbers
  • BMDB96092
Metabolite Identification
Common Name1,2,4-Trimethylbenzene
Description1,2,4-Trimethylbenzene, also known as pseudocumene or psi-cumene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4-Trimethylbenzene exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a small amount of articles have been published on 1,2,4-Trimethylbenzene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,4-TrimethylbenzeneChEBI
As-trimethylbenzeneChEBI
PseudocumeneChEBI
PseudocumolChEBI
Psi-cumeneChEBI
Uns-trimethylbenzeneChEBI
.psi.-cumeneHMDB
1,2, 4-TrimethylbenzeneHMDB
1,2,4-Trimethyl-benzeneHMDB
1,2,4-Trimethylbenzene (acd/name 4.0)HMDB
1,2,4-Trimethylbenzene (pseudocumene)HMDB
1,2,5-Trimethyl-benzeneHMDB
1,2,5-TrimethylbenzeneHMDB
Asymmetrical trimethylbenzeneHMDB
Laquo psiraquo -cumeneHMDB
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name1,2,4-trimethylbenzene
Traditional Name1,2,4-trimethylbenzene
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=C(C)C=C1
InChI Identifier
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChI KeyGWHJZXXIDMPWGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.62ALOGPS
logP3.51ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013733
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005815
KNApSAcK IDNot Available
Chemspider ID6977
KEGG Compound IDC14533
BioCyc IDPSEUDOCUMENE
BiGG IDNot Available
Wikipedia Link1,2,4-Trimethylbenzene
METLIN IDNot Available
PubChem Compound7247
PDB IDNot Available
ChEBI ID34039
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available