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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:26:36 UTC

Update Date

2021-09-26 23:10:40 UTC

HMDB ID

HMDB0255657

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitroquine

Description

N-[(3,4-dichlorophenyl)methyl]-2,4-diimino-N-nitroso-1,2,3,4-tetrahydroquinazolin-6-amine belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on N-[(3,4-dichlorophenyl)methyl]-2,4-diimino-N-nitroso-1,2,3,4-tetrahydroquinazolin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroquine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroquine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255657
     RDKit          3D
Nitroquine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8836    1.8643   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.1640   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.5335    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.1422    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.8020    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.2049    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.9049    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9765   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -1.7530   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.4033    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.3167    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.9052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    1.8914   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    1.6615   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    2.9173   -0.2946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.4325    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322    0.0944    0.8919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.5112    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -3.0070   -0.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -3.2337   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3470   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.3621   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.4343   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.0886   -1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    2.9001   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.3484   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.7478    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.4089    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.3859    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.3341    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.1310    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.1610   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.8575   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -1.4681    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.4061   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8683   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END


  Mrv1652309112117262D          

 24 26  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 Cl  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255657

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(C=C(C=C2)N(CC2=CC(Cl)=C(Cl)C=C2)N=O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7H2,(H4,18,19,20,21)

> <INCHI_KEY>
YVQXNYOBSUPZMH-UHFFFAOYSA-N

> <FORMULA>
C15H12Cl2N6O

> <MOLECULAR_WEIGHT>
363.2

> <EXACT_MASS>
362.0449644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05192054809149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(3,4-dichlorophenyl)methyl]-N6-nitrosoquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.6963431073333335

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6751035768244

> <JCHEM_PKA_STRONGEST_BASIC>
6.870012814262736

> <JCHEM_POLAR_SURFACE_AREA>
110.49000000000001

> <JCHEM_REFRACTIVITY>
96.45309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-[(3,4-dichlorophenyl)methyl]-N6-nitrosoquinazoline-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255657
     RDKit          3D
Nitroquine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8836    1.8643   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.1640   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.5335    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.1422    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.8020    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.2049    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.9049    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9765   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -1.7530   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.4033    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.3167    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.9052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    1.8914   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    1.6615   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    2.9173   -0.2946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.4325    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322    0.0944    0.8919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.5112    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -3.0070   -0.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -3.2337   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3470   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.3621   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.4343   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.0886   -1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    2.9001   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.3484   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.7478    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.4089    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.3859    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.3341    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.1310    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.1610   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.8575   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -1.4681    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.4061   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8683   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END

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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23 Cl   UNK     0      -8.002  -4.620   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -8.002  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21    8   22                                                       
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0255657
HETATM    1  N1  UNL     1       5.884   1.864  -0.618  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.672   1.164  -0.370  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.457   0.533   0.806  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.329  -0.142   1.064  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.098  -0.802   2.299  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.344  -0.205   0.102  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.198  -0.905   0.375  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.208  -0.976  -0.601  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.920  -1.753  -0.241  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.903  -1.403   0.735  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.820  -0.317   0.448  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.483   0.905  -0.061  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.441   1.891  -0.289  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.780   1.662  -0.005  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -5.983   2.917  -0.295  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -5.141   0.433   0.509  1.00  0.00           C  
HETATM   17 CL2  UNL     1      -6.832   0.094   0.892  1.00  0.00          CL  
HETATM   18  C12 UNL     1      -4.183  -0.511   0.721  1.00  0.00           C  
HETATM   19  N5  UNL     1      -1.102  -3.007  -0.904  1.00  0.00           N  
HETATM   20  O1  UNL     1      -2.139  -3.234  -1.582  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.404  -0.347  -1.799  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.552   0.362  -2.085  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.536   0.434  -1.122  1.00  0.00           C  
HETATM   24  N6  UNL     1       3.693   1.089  -1.297  1.00  0.00           N  
HETATM   25  H1  UNL     1       5.871   2.900  -0.651  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.773   1.348  -0.765  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.256  -0.748   2.874  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.880  -1.409   2.653  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.075  -1.386   1.331  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.443  -2.334   1.079  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.315  -1.131   1.684  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.466   1.161  -0.300  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.172   2.857  -0.693  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.484  -1.468   1.126  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.366  -0.406  -2.540  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.742   0.868  -3.017  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3   24
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   27   28
CONECT    6    7   23
CONECT    7    8    8   29
CONECT    8    9   21
CONECT    9   10   19
CONECT   10   11   30   31
CONECT   11   12   12   18
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   34
CONECT   19   20   20
CONECT   21   22   22   35
CONECT   22   23   36
CONECT   23   24   24
END

HMDB0255657
     RDKit          3D
Nitroquine
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8836    1.8643   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.1640   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.5335    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.1422    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.8020    2.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.2049    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.9049    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.9765   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -1.7530   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.4033    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.3167    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    0.9052   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    1.8914   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    1.6615   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    2.9173   -0.2946 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.4325    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8322    0.0944    0.8919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.5112    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -3.0070   -0.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -3.2337   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3470   -1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.3621   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.4343   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.0886   -1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    2.9001   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.3484   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.7478    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.4089    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.3859    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.3341    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.1310    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.1610   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.8575   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -1.4681    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.4061   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8683   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 18 11  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Diamino-6-((3,4-dichlorobenzyl)nitrosamino)quinazoline	MeSH
CI 679, acetate salt	MeSH

Chemical Formula

C₁₅H₁₂Cl₂N₆O

Average Molecular Weight

363.2

Monoisotopic Molecular Weight

362.0449644

IUPAC Name

N6-[(3,4-dichlorophenyl)methyl]-N6-nitrosoquinazoline-2,4,6-triamine

Traditional Name

N6-[(3,4-dichlorophenyl)methyl]-N6-nitrosoquinazoline-2,4,6-triamine

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(C=C(C=C2)N(CC2=CC(Cl)=C(Cl)C=C2)N=O)C(N)=N1

InChI Identifier

InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7H2,(H4,18,19,20,21)

InChI Key

YVQXNYOBSUPZMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
1,2-dichlorobenzene
Phenylhydrazine
Aminopyrimidine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Organic n-nitroso compound
Organic nitroso compound
Azacycle
Primary amine
Amine
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	3.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.68	ChemAxon
pKa (Strongest Basic)	6.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.45 m³·mol⁻¹	ChemAxon
Polarizability	34.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.891	30932474
DeepCCS	[M-H]-	179.533	30932474
DeepCCS	[M-2H]-	213.534	30932474
DeepCCS	[M+Na]+	188.987	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitroquine	NC1=NC2=C(C=C(C=C2)N(CC2=CC(Cl)=C(Cl)C=C2)N=O)C(N)=N1	4449.5	Standard polar	33892256
Nitroquine	NC1=NC2=C(C=C(C=C2)N(CC2=CC(Cl)=C(Cl)C=C2)N=O)C(N)=N1	3323.1	Standard non polar	33892256
Nitroquine	NC1=NC2=C(C=C(C=C2)N(CC2=CC(Cl)=C(Cl)C=C2)N=O)C(N)=N1	3711.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nitroquine,1TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3608.9	Semi standard non polar	33892256
Nitroquine,1TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3227.3	Standard non polar	33892256
Nitroquine,1TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	5100.4	Standard polar	33892256
Nitroquine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3674.6	Semi standard non polar	33892256
Nitroquine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3209.8	Standard non polar	33892256
Nitroquine,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	5029.4	Standard polar	33892256
Nitroquine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3629.5	Semi standard non polar	33892256
Nitroquine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3169.2	Standard non polar	33892256
Nitroquine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4677.2	Standard polar	33892256
Nitroquine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	3471.6	Semi standard non polar	33892256
Nitroquine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	3368.4	Standard non polar	33892256
Nitroquine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	4768.4	Standard polar	33892256
Nitroquine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C	3514.5	Semi standard non polar	33892256
Nitroquine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C	3246.3	Standard non polar	33892256
Nitroquine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C	4697.3	Standard polar	33892256
Nitroquine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3509.2	Semi standard non polar	33892256
Nitroquine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3307.7	Standard non polar	33892256
Nitroquine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	4266.3	Standard polar	33892256
Nitroquine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3492.1	Semi standard non polar	33892256
Nitroquine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3149.1	Standard non polar	33892256
Nitroquine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4271.7	Standard polar	33892256
Nitroquine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	3430.0	Semi standard non polar	33892256
Nitroquine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	3266.6	Standard non polar	33892256
Nitroquine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C	3949.8	Standard polar	33892256
Nitroquine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3831.9	Semi standard non polar	33892256
Nitroquine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3468.4	Standard non polar	33892256
Nitroquine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4992.8	Standard polar	33892256
Nitroquine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3898.6	Semi standard non polar	33892256
Nitroquine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3442.2	Standard non polar	33892256
Nitroquine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	4949.1	Standard polar	33892256
Nitroquine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4007.2	Semi standard non polar	33892256
Nitroquine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3658.6	Standard non polar	33892256
Nitroquine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4556.8	Standard polar	33892256
Nitroquine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	3905.2	Semi standard non polar	33892256
Nitroquine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	3760.7	Standard non polar	33892256
Nitroquine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	4614.2	Standard polar	33892256
Nitroquine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C(C)(C)C	3903.8	Semi standard non polar	33892256
Nitroquine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C(C)(C)C	3692.9	Standard non polar	33892256
Nitroquine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12)[Si](C)(C)C(C)(C)C	4579.7	Standard polar	33892256
Nitroquine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	4055.3	Semi standard non polar	33892256
Nitroquine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	3918.9	Standard non polar	33892256
Nitroquine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CC=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=C12	4260.4	Standard polar	33892256
Nitroquine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4033.7	Semi standard non polar	33892256
Nitroquine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	3872.9	Standard non polar	33892256
Nitroquine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1	4274.1	Standard polar	33892256
Nitroquine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	4088.7	Semi standard non polar	33892256
Nitroquine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	4078.9	Standard non polar	33892256
Nitroquine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=C(N(CC3=CC=C(Cl)C(Cl)=C3)N=O)C=CC2=N1)[Si](C)(C)C(C)(C)C	4069.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nitroquine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-3912000000-81c03ee39eeb7c5d521c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitroquine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

140605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159929

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Nitroquine (HMDB0255657)

MOL for HMDB0255657 (Nitroquine)

3D MOL for HMDB0255657 (Nitroquine)

3D SDF for HMDB0255657 (Nitroquine)

3D-SDF for HMDB0255657 (Nitroquine)

PDB for HMDB0255657 (Nitroquine)

3D PDB for HMDB0255657 (Nitroquine)

SMILES for HMDB0255657 (Nitroquine)

INCHI for HMDB0255657 (Nitroquine)

Structure for HMDB0255657 (Nitroquine)

3D Structure for HMDB0255657 (Nitroquine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra