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Showing metabocard for 2,6-Diisocyanatotoluene (HMDB0245517)

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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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245517 (2,6-Diisocyanatotoluene)


  Mrv0541 02241204362D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0245517 (2,6-Diisocyanatotoluene)

HMDB0245517
     RDKit          3D
2,6-Diisocyanatotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0511   -0.0746   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.0417   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.2316   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.4899   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -3.1777    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.7676    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.2603   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.0504   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.1309   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.1643   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    2.3675    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    3.4676    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    4.4843    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    0.9504   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.6211   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.6139    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -2.2095   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.0909   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    2.0641   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  2  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0245517 (2,6-Diisocyanatotoluene)


  Mrv0541 02241204362D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245517

> <DATABASE_NAME>
hmdb

> <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_KEY>
RUELTTOHQODFPA-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O2

> <MOLECULAR_WEIGHT>
174.1561

> <EXACT_MASS>
174.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.372893518300003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diisocyanato-2-methylbenzene

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5719788088702238

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245517 (2,6-Diisocyanatotoluene)

HMDB0245517
     RDKit          3D
2,6-Diisocyanatotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0511   -0.0746   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.0417   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.2316   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.4899   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -3.1777    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.7676    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.2603   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.0504   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.1309   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.1643   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    2.3675    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    3.4676    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    4.4843    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    0.9504   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.6211   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.6139    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -2.2095   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.0909   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    2.0641   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  2  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0245517 (2,6-Diisocyanatotoluene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245517 (2,6-Diisocyanatotoluene)

COMPND    HMDB0245517
HETATM    1  C1  UNL     1      -2.051  -0.075  -0.048  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.569  -0.042  -0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.105  -1.232  -0.366  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.589  -2.490  -0.432  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.723  -3.178   0.629  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.772  -3.768   1.725  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.480  -1.260  -0.495  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.145  -0.050  -0.431  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.475   1.131  -0.248  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.098   1.164  -0.118  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.631   2.367   0.074  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.105   3.468   0.370  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.222   4.484   0.996  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.461   0.950  -0.079  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.505  -0.621  -0.897  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.310  -0.614   0.874  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.980  -2.209  -0.639  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.219  -0.091  -0.534  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.992   2.064  -0.199  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   10
CONECT    3    4    7
CONECT    4    5    5
CONECT    5    6    6
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   13
END
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SMILES for HMDB0245517 (2,6-Diisocyanatotoluene)

CC1=C(C=CC=C1N=C=O)N=C=O
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INCHI for HMDB0245517 (2,6-Diisocyanatotoluene)

InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-Diisocyanato-1-methylbenzeneChEBI
2,6-TDIChEBI
2,6-Toluene diisocyanateChEBI
2-Methyl-meta-phenylene isocyanateChEBI
Isocyanic acid, 2-methyl-meta-phenylene esterChEBI
m-Tolylene diisocyanateChEBI
Meta-tolylene diisocyanateChEBI
TDIChEBI
2,6-Toluene diisocyanic acidGenerator
2-Methyl-meta-phenylene isocyanic acidGenerator
Isocyanate, 2-methyl-meta-phenylene esterGenerator
m-Tolylene diisocyanic acidGenerator
Meta-tolylene diisocyanic acidGenerator
2,6-Diisocyanatotoluene, conjugate diacidHMDB
2,6-Toluene-diisocyanateHMDB
2,6-Diisocyanatotoluene monoformateHMDB
Toluene 2,6-diisocyanateHMDB
2,6-DiisocyanatotolueneChEBI
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
Biological location
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
logP1.45ALOGPS
logP2.31ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.24 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.3330932474
DeepCCS[M-H]-132.71930932474
DeepCCS[M-2H]-168.9330932474
DeepCCS[M+Na]+144.31630932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-138.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DiisocyanatotolueneCC1=C(C=CC=C1N=C=O)N=C=O2509.5Standard polar33892256
2,6-DiisocyanatotolueneCC1=C(C=CC=C1N=C=O)N=C=O1663.9Standard non polar33892256
2,6-DiisocyanatotolueneCC1=C(C=CC=C1N=C=O)N=C=O1429.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diisocyanatotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-3900000000-fa8d7347471b48c49ac52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diisocyanatotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00xs-4900000000-7ce9afaa3334e486e9652014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 10V, Positive-QTOFsplash10-004i-0900000000-515ef3ca69f4a56c78c92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 20V, Positive-QTOFsplash10-0059-0900000000-1bc5347a5d2ca88049292016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 40V, Positive-QTOFsplash10-001i-4900000000-314661f09f1f47f264802016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 10V, Negative-QTOFsplash10-00di-0900000000-7d478c519dd9d4357b892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 20V, Negative-QTOFsplash10-00di-2900000000-7a647c8385266cfa173f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 40V, Negative-QTOFsplash10-0006-9000000000-0714426d38c7b6014a012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 10V, Positive-QTOFsplash10-014j-0900000000-2b552ddd74021c42ad3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 20V, Positive-QTOFsplash10-00kb-0900000000-8c77bcfdb880d51cac6c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 40V, Positive-QTOFsplash10-0ftf-9700000000-a94d675cc4f02bced0c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 10V, Negative-QTOFsplash10-00dl-3900000000-b042aec018dac665ae302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 20V, Negative-QTOFsplash10-0002-0900000000-498b8f83e9fff9c33afd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diisocyanatotoluene 40V, Negative-QTOFsplash10-00kg-9300000000-94f051b7c3be027d91632021-10-12Wishart 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 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 ]