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Showing metabocard for p-Tolyl isocyanate (HMDB0256059)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:19:01 UTC
Update Date2021-09-26 23:11:27 UTC
HMDB IDHMDB0256059
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Tolyl isocyanate
Description4-tolyl isocyanate, also known as p-tmi or 4-isocyanatotoluene, belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Based on a literature review a significant number of articles have been published on 4-tolyl isocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-tolyl isocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Tolyl isocyanate 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 HMDB0256059 (p-Tolyl isocyanate)

  Mrv1572004191603452D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   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   -0.4125    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
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0256059 (p-Tolyl isocyanate)

HMDB0256059
     RDKit          3D
p-Tolyl isocyanate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7358    0.1511    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.0371    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.1810    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.0040    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -0.3908   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.5688   -0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.4035   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    1.5205   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.6053   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.4322   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.3807   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    1.0357    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7902    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.4903    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1748    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.9177   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.5994   -1.8429 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  1  0
  6  7  2  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0256059 (p-Tolyl isocyanate)

  Mrv1572004191603452D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   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   -0.4125    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
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256059

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

> <INCHI_KEY>
MGYGFNQQGAQEON-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.15

> <EXACT_MASS>
133.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.862858986028748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanato-4-methylbenzene

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.396222848

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6094563471293224

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
40.171200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-tolyl isocyanate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256059 (p-Tolyl isocyanate)

HMDB0256059
     RDKit          3D
p-Tolyl isocyanate
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7358    0.1511    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.0371    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.1810    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.0040    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -0.3908   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.5688   -0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.4035   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    1.5205   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.6053   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.4322   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.3807   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    1.0357    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7902    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.4903    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.1748    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.9177   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.5994   -1.8429 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  1  0
  6  7  2  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0256059 (p-Tolyl isocyanate)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5    9                                                  
CONECT    9    6    8                                                       
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0256059 (p-Tolyl isocyanate)

COMPND    HMDB0256059
HETATM    1  C1  UNL     1       2.736   0.151   0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.264  -0.037   0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.402   0.181   1.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.959   0.004   1.068  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.517  -0.391  -0.132  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.925  -0.569  -0.286  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.701   0.403  -0.597  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.225   1.520  -0.828  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.645  -0.605  -1.177  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.718  -0.432  -1.026  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.231   0.381  -0.624  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.952   1.036   1.004  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.131  -0.790   0.749  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.845   0.490   2.171  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.640   0.175   1.895  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.070  -0.918  -2.132  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.404  -0.599  -1.843  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    7
CONECT    7    8    8
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0256059 (p-Tolyl isocyanate)

CC1=CC=C(C=C1)N=C=O
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INCHI for HMDB0256059 (p-Tolyl isocyanate)

InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H7NO
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.052763849
IUPAC Name1-isocyanato-4-methylbenzene
Traditional Namep-tolyl isocyanate
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)N=C=O
InChI Identifier
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChI KeyMGYGFNQQGAQEON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • 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 locationSource
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 ID62534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53732
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 ]