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Showing metabocard for 2,2'-Dipyridylamine (HMDB0245355)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:26:02 UTC
Update Date2021-09-26 22:53:47 UTC
HMDB IDHMDB0245355
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2'-Dipyridylamine
Description2,2'-Dipyridylamine, also known as bis(2-pyridyl)amine, belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review a significant number of articles have been published on 2,2'-Dipyridylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-dipyridylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Dipyridylamine 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 HMDB0245355 (2,2'-Dipyridylamine)


  Mrv1652309112100262D          

 13 14  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 N   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
    2.8579   -1.6500    0.0000 C   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
    2.8579    0.8250    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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245355 (2,2'-Dipyridylamine)

HMDB0245355
     RDKit          3D
2,2'-Dipyridylamine
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.9259   -0.3688   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.3989   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.1011   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.2241    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.4737    0.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.2706    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.4562   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.5419   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.1126   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    0.8453    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.9133    1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.2395    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.0376    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.5883   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.6537   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.0941   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9163    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -1.0331   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -1.1400   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    0.0513   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.3651    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    0.0020    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0245355 (2,2'-Dipyridylamine)


  Mrv1652309112100262D          

 13 14  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 N   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
    2.8579   -1.6500    0.0000 C   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
    2.8579    0.8250    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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245355

> <DATABASE_NAME>
hmdb

> <SMILES>
N(C1=CC=CC=N1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)

> <INCHI_KEY>
HMMPCBAWTWYFLR-UHFFFAOYSA-N

> <FORMULA>
C10H9N3

> <MOLECULAR_WEIGHT>
171.203

> <EXACT_MASS>
171.079647302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.19418434420097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(pyridin-2-yl)pyridin-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.166741797333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.633977867841473

> <JCHEM_PKA_STRONGEST_BASIC>
4.874557299856005

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
50.857400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-2-pyridinyl-2-pyridinamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245355 (2,2'-Dipyridylamine)

HMDB0245355
     RDKit          3D
2,2'-Dipyridylamine
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.9259   -0.3688   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.3989   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.1011   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    0.2241    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.4737    0.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.2706    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.4562   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.5419   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.1126   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    0.8453    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.9133    1.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.2395    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -0.0376    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.5883   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.6537   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.0941   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9163    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -1.0331   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -1.1400   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    0.0513   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    1.3651    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    0.0020    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0245355 (2,2'-Dipyridylamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   0.000   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245355 (2,2'-Dipyridylamine)

COMPND    HMDB0245355
HETATM    1  C1  UNL     1       3.926  -0.369  -0.542  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.861  -0.399  -1.405  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.575  -0.101  -0.934  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.300   0.224   0.361  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.048   0.474   0.947  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.258   0.271   0.500  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.635  -0.456  -0.582  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.970  -0.542  -0.991  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.946   0.113  -0.300  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.554   0.845   0.797  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.281   0.913   1.166  1.00  0.00           N  
HETATM   12  N3  UNL     1       2.413   0.239   1.185  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.640  -0.038   0.762  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.937  -0.588  -0.845  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.026  -0.654  -2.446  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.803  -0.094  -1.657  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.119   0.916   1.955  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.929  -1.033  -1.142  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.204  -1.140  -1.868  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.974   0.051  -0.609  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.351   1.365   1.342  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.453   0.002   1.492  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   12
CONECT    5    6   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   12   13   13
CONECT   13   22
END
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SMILES for HMDB0245355 (2,2'-Dipyridylamine)

N(C1=CC=CC=N1)C1=CC=CC=N1
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INCHI for HMDB0245355 (2,2'-Dipyridylamine)

InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis(2-pyridyl)amineHMDB
Di(alpha-pyridyl)amineHMDB
Chemical FormulaC10H9N3
Average Molecular Weight171.203
Monoisotopic Molecular Weight171.079647302
IUPAC NameN-(pyridin-2-yl)pyridin-2-amine
Traditional NameN-2-pyridinyl-2-pyridinamine
CAS Registry NumberNot Available
SMILES
N(C1=CC=CC=N1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C10H9N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H,(H,11,12,13)
InChI KeyHMMPCBAWTWYFLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP1.85ALOGPS
logP2.17ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)4.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.81 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.86 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.82630932474
DeepCCS[M-H]-126.16230932474
DeepCCS[M-2H]-163.65530932474
DeepCCS[M+Na]+139.19430932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-139.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.212 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1874.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid315.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid124.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid391.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid526.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid764.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid154.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1225.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid268.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate403.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA318.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water118.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2'-DipyridylamineN(C1=CC=CC=N1)C1=CC=CC=N12704.2Standard polar33892256
2,2'-DipyridylamineN(C1=CC=CC=N1)C1=CC=CC=N11583.1Standard non polar33892256
2,2'-DipyridylamineN(C1=CC=CC=N1)C1=CC=CC=N11714.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2'-Dipyridylamine,1TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N11650.6Semi standard non polar33892256
2,2'-Dipyridylamine,1TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N11696.1Standard non polar33892256
2,2'-Dipyridylamine,1TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N12358.7Standard polar33892256
2,2'-Dipyridylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N11814.4Semi standard non polar33892256
2,2'-Dipyridylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N11864.4Standard non polar33892256
2,2'-Dipyridylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)C1=CC=CC=N12477.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dipyridylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-3fc62e3f180d576ebd312021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2'-Dipyridylamine 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 - 2,2'-Dipyridylamine 10V, Positive-QTOFsplash10-00di-0900000000-cc351ba201e5386513192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dipyridylamine 20V, Positive-QTOFsplash10-00di-0900000000-cc351ba201e5386513192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dipyridylamine 40V, Positive-QTOFsplash10-0005-6900000000-d95c9c6f382a155e42d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dipyridylamine 10V, Negative-QTOFsplash10-00di-0900000000-79854183d46c7a7ecb2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dipyridylamine 20V, Negative-QTOFsplash10-00di-0900000000-81ebb140611f1ab7af1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2'-Dipyridylamine 40V, Negative-QTOFsplash10-014i-5900000000-7c8b770c4cdc8583190c2021-10-12Wishart 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 ID13888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,2'-Dipyridylamine
METLIN IDNot Available
PubChem Compound14547
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 ]