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Showing metabocard for 1,5-Naphthalene diisocyanate (HMDB0244232)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:24:24 UTC
Update Date2021-09-26 22:51:51 UTC
HMDB IDHMDB0244232
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,5-Naphthalene diisocyanate
Description1,5-Diisocyanatonaphthalene, also known as 1,5-naphthylene di-isocyanate, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 1,5-Diisocyanatonaphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,5-naphthalene diisocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,5-Naphthalene diisocyanate 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 HMDB0244232 (1,5-Naphthalene diisocyanate)


  Mrv1572004191601202D          

 16 17  0  0  0  0            999 V2000
    4.2868    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
M  END
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3D MOL for HMDB0244232 (1,5-Naphthalene diisocyanate)

HMDB0244232
     RDKit          3D
1,5-Naphthalene diisocyanate
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.3601    1.7134   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.2340   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.7172    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.1227    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.4900    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -2.3439    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.7889   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.4104   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.1278   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.7928   -0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -1.1863    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.5708    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.4880   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.3324   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.7846    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4229    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.9745    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.4209    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.4168   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.8382   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.4115   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.4482    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 16  8  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
M  END
Download

3D SDF for HMDB0244232 (1,5-Naphthalene diisocyanate)


  Mrv1572004191601202D          

 16 17  0  0  0  0            999 V2000
    4.2868    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244232

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C=NC1=CC=CC2=C1C=CC=C2N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H

> <INCHI_KEY>
SBJCUZQNHOLYMD-UHFFFAOYSA-N

> <FORMULA>
C12H6N2O2

> <MOLECULAR_WEIGHT>
210.192

> <EXACT_MASS>
210.042927441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.474351173070666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diisocyanatonaphthalene

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.781833858

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7608901368834404

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
60.65220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-naphthylene di-isocyanate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244232 (1,5-Naphthalene diisocyanate)

HMDB0244232
     RDKit          3D
1,5-Naphthalene diisocyanate
 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.3601    1.7134   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.2340   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.7172    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.1227    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.4900    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -2.3439    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.7889   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.4104   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.1278   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.7928   -0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -1.1863    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.5708    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.4880   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.3324   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.7846    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4229    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.9745    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.4209    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.4168   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    1.8382   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.4115   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.4482    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 16  8  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
M  END
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PDB for HMDB0244232 (1,5-Naphthalene diisocyanate)

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       8.002   1.540   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9    3   10   12                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5   10   13                                                  
CONECT   12    6    9   14                                                  
CONECT   13    7   11                                                       
CONECT   14    8   12                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0244232 (1,5-Naphthalene diisocyanate)

COMPND    HMDB0244232
HETATM    1  O1  UNL     1      -4.360   1.713  -1.119  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.542   1.234  -0.310  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.897   0.717   0.657  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.788  -0.123   0.394  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.925  -1.490   0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.863  -2.344   0.155  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.358  -1.789  -0.116  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.530  -0.410  -0.138  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.774   0.128  -0.414  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.846  -0.793  -0.670  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.506  -1.186   0.340  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.121  -1.571   1.365  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.966   1.488  -0.441  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.907   2.332  -0.189  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.329   1.785   0.086  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.562   0.423   0.122  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.883  -1.975   0.621  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.953  -3.421   0.163  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.233  -2.417  -0.323  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.972   1.838  -0.666  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.067   3.411  -0.212  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.177   2.448   0.287  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   16
CONECT    9   10   13
CONECT   10   11   11
CONECT   11   12   12
CONECT   13   14   14   20
CONECT   14   15   21
CONECT   15   16   16   22
END
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SMILES for HMDB0244232 (1,5-Naphthalene diisocyanate)

O=C=NC1=CC=CC2=C1C=CC=C2N=C=O
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INCHI for HMDB0244232 (1,5-Naphthalene diisocyanate)

InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,5-Naphthylene di-isocyanateMeSH
Chemical FormulaC12H6N2O2
Average Molecular Weight210.192
Monoisotopic Molecular Weight210.042927441
IUPAC Name1,5-diisocyanatonaphthalene
Traditional Name1,5-naphthylene di-isocyanate
CAS Registry NumberNot Available
SMILES
O=C=NC1=CC=CC2=C1C=CC=C2N=C=O
InChI Identifier
InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H
InChI KeySBJCUZQNHOLYMD-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
  • 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 homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.47ALOGPS
logP2.78ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.65 m³·mol⁻¹ChemAxon
Polarizability20.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.8930932474
DeepCCS[M-H]-141.53330932474
DeepCCS[M-2H]-176.15930932474
DeepCCS[M+Na]+151.39830932474
AllCCS[M+H]+144.832859911
AllCCS[M+H-H2O]+140.732859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-146.532859911
AllCCS[M+HCOO]-146.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-Naphthalene diisocyanateO=C=NC1=CC=CC2=C1C=CC=C2N=C=O3233.9Standard polar33892256
1,5-Naphthalene diisocyanateO=C=NC1=CC=CC2=C1C=CC=C2N=C=O2303.5Standard non polar33892256
1,5-Naphthalene diisocyanateO=C=NC1=CC=CC2=C1C=CC=C2N=C=O1752.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Naphthalene diisocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-1950000000-3dd34068aa4a7669f57d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Naphthalene diisocyanate 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 - 1,5-Naphthalene diisocyanate 10V, Positive-QTOFsplash10-03di-0090000000-f9fee597a85721a9b1112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 20V, Positive-QTOFsplash10-03xr-0490000000-cd153d966082f270152a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 40V, Positive-QTOFsplash10-014i-0900000000-eb087e6cc175325fc7bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 10V, Negative-QTOFsplash10-0a4i-0090000000-81f15dfae8b3e6d0ca952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 20V, Negative-QTOFsplash10-0a4i-2090000000-ee50c4f6d47952041ddb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 40V, Negative-QTOFsplash10-0006-9000000000-a52e29f34031523590d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 10V, Positive-QTOFsplash10-001i-0920000000-fcef203423885fd74ad62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 20V, Positive-QTOFsplash10-001i-0900000000-163d347bed4d3a080d212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 40V, Positive-QTOFsplash10-0059-0900000000-800321c5a37b11002c2c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 10V, Negative-QTOFsplash10-0a4i-0090000000-2bd0bc7434ba2c445ddb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 20V, Negative-QTOFsplash10-0a4i-0090000000-2bd0bc7434ba2c445ddb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Naphthalene diisocyanate 40V, Negative-QTOFsplash10-0aor-2390000000-feba406342dfcea867b12021-10-12Wishart 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 ID17476
KEGG Compound IDC19464
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18503
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1310861
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 ]