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Showing metabocard for Adiponitrile (HMDB0248015)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:10:13 UTC
Update Date2021-09-26 22:58:03 UTC
HMDB IDHMDB0248015
Secondary Accession NumbersNone
Metabolite Identification
Common NameAdiponitrile
DescriptionAdiponitrile, also known as hexanedinitrile, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review a significant number of articles have been published on Adiponitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adiponitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adiponitrile 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 HMDB0248015 (Adiponitrile)


  Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.0461   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
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3D MOL for HMDB0248015 (Adiponitrile)

HMDB0248015
     RDKit          3D
Adiponitrile
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.2839    1.8692   -1.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.8333   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.4855   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.3942    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.0666   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.0181    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.3251   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.5851   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.2550   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6845    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.5020    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.2999    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.8307   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.9031   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.8819    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.8623    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0248015 (Adiponitrile)


  Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.0461   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248015

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

> <INCHI_KEY>
BTGRAWJCKBQKAO-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.1411

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.007479118700335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanedinitrile

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6065520959999999

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
30.697599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiponitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248015 (Adiponitrile)

HMDB0248015
     RDKit          3D
Adiponitrile
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.2839    1.8692   -1.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.8333   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.4855   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.3942    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.0666   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.0181    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.3251   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.5851   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.2550   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6845    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.5020    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.2999    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.8307   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.9031   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.8819    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.8623    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0248015 (Adiponitrile)

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  N   UNK     0       1.953  -4.207   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.288  -1.897   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0248015 (Adiponitrile)

COMPND    HMDB0248015
HETATM    1  N1  UNL     1      -2.284   1.869  -1.450  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.136   0.833  -0.947  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.946  -0.486  -0.312  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.658  -0.394   0.485  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.465  -0.067  -0.506  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.731   0.018   0.309  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.825   0.325  -0.575  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.707   0.585  -1.281  1.00  0.00           N  
HETATM    9  H1  UNL     1      -1.899  -1.255  -1.100  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.762  -0.685   0.407  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.786   0.502   1.146  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.421  -1.300   1.038  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.489  -0.831  -1.286  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.232   0.903  -0.977  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.872  -0.882   0.931  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.570   0.862   1.040  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    8    8
END
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SMILES for HMDB0248015 (Adiponitrile)

N#CCCCCC#N
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INCHI for HMDB0248015 (Adiponitrile)

InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HexanedinitrileMeSH
Chemical FormulaC6H8N2
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
IUPAC Namehexanedinitrile
Traditional Nameadiponitrile
CAS Registry NumberNot Available
SMILES
N#CCCCCC#N
InChI Identifier
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
InChI KeyBTGRAWJCKBQKAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP-0.14ALOGPS
logP0.61ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.58 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.7 m³·mol⁻¹ChemAxon
Polarizability12.01 ųChemAxon
Number of Rings0ChemAxon
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]+128.92230932474
DeepCCS[M-H]-126.8230932474
DeepCCS[M-2H]-162.3630932474
DeepCCS[M+Na]+136.88430932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-133.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AdiponitrileN#CCCCCC#N1393.9Standard polar33892256
AdiponitrileN#CCCCCC#N1068.8Standard non polar33892256
AdiponitrileN#CCCCCC#N1192.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adiponitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-9100000000-5b6904ce1c81a91d15452021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adiponitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-9000000000-6cf7b26c4faaff51efc32014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 10V, Positive-QTOFsplash10-0a4i-3900000000-5173f87389e5535ca5e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 20V, Positive-QTOFsplash10-054o-9200000000-52b018ff8ad75ad34a702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 40V, Positive-QTOFsplash10-0udi-9000000000-fd1b7ccefab294f285e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 10V, Negative-QTOFsplash10-0a4i-0900000000-867a201b3d98bbadf9252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 20V, Negative-QTOFsplash10-0a4i-3900000000-e82c74d9488a3303c3b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 40V, Negative-QTOFsplash10-0006-9100000000-cff9de3a40d5c10bea8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 10V, Positive-QTOFsplash10-001i-9000000000-9ba30e0bed3957cf801c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 20V, Positive-QTOFsplash10-053u-9000000000-7898d73df78886f0dd5e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 40V, Positive-QTOFsplash10-00kf-9000000000-6c409ae860ff7c6bcbba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 10V, Negative-QTOFsplash10-0a4i-0900000000-1d4d8b4513a0185581992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 20V, Negative-QTOFsplash10-006x-9000000000-b44121d55d185e5cb4152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adiponitrile 40V, Negative-QTOFsplash10-03dl-9000000000-57130b16000462b7e06a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID13876621
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAdiponitrile
METLIN IDNot Available
PubChem Compound8128
PDB IDNot Available
ChEBI IDNot Available
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 ]