Hmdb loader

Showing metabocard for 6-Hydrazinonicotinic acid (HMDB0247068)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:05:06 UTC
Update Date2021-09-26 22:56:31 UTC
HMDB IDHMDB0247068
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydrazinonicotinic acid
Description6-hydrazinylpyridine-3-carboxylic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on 6-hydrazinylpyridine-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydrazinonicotinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydrazinonicotinic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247068 (6-Hydrazinonicotinic acid)


  Mrv1652309112102052D          

 11 11  0  0  0  0            999 V2000
    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247068 (6-Hydrazinonicotinic acid)

HMDB0247068
     RDKit          3D
6-Hydrazinonicotinic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.3932    0.9606   -0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.5945   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.9171   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.3883   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.0423   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.3949    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.0654    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.2526   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.4568    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.9055    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.5133    0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    0.8990   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    0.0280   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    2.5749    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.8880   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.0729   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -0.9518    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.3774    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0247068 (6-Hydrazinonicotinic acid)


  Mrv1652309112102052D          

 11 11  0  0  0  0            999 V2000
    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247068

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=NC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O2/c7-9-5-2-1-4(3-8-5)6(10)11/h1-3H,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
HBBSDZXXUIHKJE-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O2

> <MOLECULAR_WEIGHT>
153.141

> <EXACT_MASS>
153.053826477

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.33439972428178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydrazinylpyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.3206750082945757

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.23323663071757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.129510339598328

> <JCHEM_PKA_STRONGEST_BASIC>
10.783610039288464

> <JCHEM_POLAR_SURFACE_AREA>
88.24

> <JCHEM_REFRACTIVITY>
41.1775

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydrazinylpyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247068 (6-Hydrazinonicotinic acid)

HMDB0247068
     RDKit          3D
6-Hydrazinonicotinic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.3932    0.9606   -0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.5945   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.9171   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.3883   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.0423   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.3949    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.0654    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.2526   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.4568    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.9055    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.5133    0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    0.8990   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    0.0280   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    2.5749    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.8880   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.0729   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -0.9518    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    1.3774    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

PDB for HMDB0247068 (6-Hydrazinonicotinic acid)

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       2.667   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0247068 (6-Hydrazinonicotinic acid)

COMPND    HMDB0247068
HETATM    1  N1  UNL     1      -3.393   0.961  -0.752  1.00  0.00           N  
HETATM    2  N2  UNL     1      -2.286   1.594  -0.188  1.00  0.00           N  
HETATM    3  C1  UNL     1      -1.034   0.917  -0.044  1.00  0.00           C  
HETATM    4  C2  UNL     1      -0.954  -0.388  -0.482  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.248  -1.042  -0.344  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.325  -0.395   0.216  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.609  -1.065   0.372  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.707  -2.253  -0.018  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.721  -0.457   0.929  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.223   0.905   0.645  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.041   1.513   0.498  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.226   0.899  -1.778  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.545   0.028  -0.309  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.325   2.575   0.148  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.819  -0.888  -0.924  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.347  -2.073  -0.679  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.275  -0.952   1.634  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.087   1.377   1.078  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   11   11   18
END
Download

SMILES for HMDB0247068 (6-Hydrazinonicotinic acid)

NNC1=NC=C(C=C1)C(O)=O
Download

INCHI for HMDB0247068 (6-Hydrazinonicotinic acid)

InChI=1S/C6H7N3O2/c7-9-5-2-1-4(3-8-5)6(10)11/h1-3H,7H2,(H,8,9)(H,10,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Hydrazinylpyridine-3-carboxylateGenerator
6-HydrazinonicotinateGenerator
Chemical FormulaC6H7N3O2
Average Molecular Weight153.141
Monoisotopic Molecular Weight153.053826477
IUPAC Name6-hydrazinylpyridine-3-carboxylic acid
Traditional Name6-hydrazinylpyridine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
NNC1=NC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C6H7N3O2/c7-9-5-2-1-4(3-8-5)6(10)11/h1-3H,7H2,(H,8,9)(H,10,11)
InChI KeyHBBSDZXXUIHKJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.19ALOGPS
logP-1.3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)2.13ChemAxon
pKa (Strongest Basic)10.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability14.33 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]+129.9130932474
DeepCCS[M-H]-126.11930932474
DeepCCS[M-2H]-163.40630932474
DeepCCS[M+Na]+138.64630932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.932859911
AllCCS[M+Na]+139.132859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-130.732859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydrazinonicotinic acidNNC1=NC=C(C=C1)C(O)=O3004.9Standard polar33892256
6-Hydrazinonicotinic acidNNC1=NC=C(C=C1)C(O)=O1794.4Standard non polar33892256
6-Hydrazinonicotinic acidNNC1=NC=C(C=C1)C(O)=O1801.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydrazinonicotinic acid,2TMS,isomer #1C[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C)C=N11932.0Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #1C[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C)C=N11885.0Standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #1C[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C)C=N12568.9Standard polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C)N=C11783.4Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C)N=C11975.1Standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C)N=C12683.3Standard polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #3C[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C2104.4Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #3C[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C2032.7Standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #3C[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C2643.8Standard polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #4C[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C1960.0Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #4C[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C2031.9Standard non polar33892256
6-Hydrazinonicotinic acid,2TMS,isomer #4C[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C2517.9Standard polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=C11977.6Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=C11978.2Standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=C12371.7Standard polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #2C[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C)C=N1)[Si](C)(C)C1845.3Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #2C[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C)C=N1)[Si](C)(C)C1929.8Standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #2C[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C)C=N1)[Si](C)(C)C2231.1Standard polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C2005.4Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C2066.6Standard non polar33892256
6-Hydrazinonicotinic acid,3TMS,isomer #3C[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C)[Si](C)(C)C2252.1Standard polar33892256
6-Hydrazinonicotinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C11980.7Semi standard non polar33892256
6-Hydrazinonicotinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C12015.1Standard non polar33892256
6-Hydrazinonicotinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C12079.2Standard polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N12454.0Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N12353.2Standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N12714.9Standard polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=C12270.5Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=C12371.5Standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=C12788.7Standard polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2547.3Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2397.9Standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2709.8Standard polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2449.1Semi standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2411.9Standard non polar33892256
6-Hydrazinonicotinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O)C=N1)[Si](C)(C)C(C)(C)C2608.0Standard polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12628.5Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12580.2Standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12652.9Standard polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2564.9Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2520.5Standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C2563.0Standard polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2691.8Semi standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.0Standard non polar33892256
6-Hydrazinonicotinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2492.4Standard polar33892256
6-Hydrazinonicotinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12815.5Semi standard non polar33892256
6-Hydrazinonicotinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12768.4Standard non polar33892256
6-Hydrazinonicotinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C12501.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-3900000000-13ead8ba4e9f9b3f758f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydrazinonicotinic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 10V, Positive-QTOFsplash10-0udi-0900000000-5d3434289fc95bce88822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 20V, Positive-QTOFsplash10-0udr-0900000000-92d5fc3734518e9088552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 40V, Positive-QTOFsplash10-0udi-9000000000-2aab7c2b8aa19dc7413f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-5830b82e0a86f77b0ae32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 20V, Negative-QTOFsplash10-0a4i-4900000000-1e7320f29972074d56eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydrazinonicotinic acid 40V, Negative-QTOFsplash10-0zir-9100000000-d0961451d41aa04b6c042021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR1H NMR Spectrum (1D, 300 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, 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 NMR1H NMR Spectrum (1D, 800 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID3010735
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3782617
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 ]