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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:51 UTC
Update Date2021-09-26 22:54:01 UTC
HMDB IDHMDB0245517
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Diisocyanatotoluene
Description2,6-Diisocyanatotoluene, also known as 2,6-TDI or 2,6-toluene diisocyanate, belongs to the class of organic compounds known as toluene diisocyanates. These are organic compounds containing a benzene ring, which is substituted by a methyl group and two isocyanate groups. 2,6-Diisocyanatotoluene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 2,6-Diisocyanatotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diisocyanatotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diisocyanatotoluene 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
Chemical FormulaC9H6N2O2
Average Molecular Weight174.1561
Monoisotopic Molecular Weight174.042927446
IUPAC Name1,3-diisocyanato-2-methylbenzene
Traditional Name2,6-toluene diisocyanate
CAS Registry NumberNot Available
SMILES
CC1=C(C=CC=C1N=C=O)N=C=O
InChI Identifier
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
InChI KeyRUELTTOHQODFPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluene diisocyanates. These are organic compounds containing a benzene ring, which is substituted by a methyl group and two isocyanate groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluene diisocyanates
Alternative Parents
Substituents
  • Toluene diisocyanate
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
Predicted Chromatographic Properties
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 ID6773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkToluene_diisocyanate
METLIN IDNot Available
PubChem Compound7040
PDB IDNot Available
ChEBI ID53557
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1290071
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 ]