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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:35:03 UTC

Update Date

2021-09-26 22:57:21 UTC

HMDB ID

HMDB0247580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Anilinoacridine

Description

9-Anilinoacridine belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review a significant number of articles have been published on 9-Anilinoacridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-anilinoacridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Anilinoacridine 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

HMDB0247580
     RDKit          3D
9-Anilinoacridine
 35 38  0  0  0  0  0  0  0  0999 V2000
    4.3873   -0.5728    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.5154   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3471   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2357   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.0622   -1.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.0557   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.3098   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.4503   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.7115   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    3.8350    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.7193    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.4620    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.3617    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.8842    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.9869    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.2352    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -3.4360   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -2.2963   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0245   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.2994    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4663    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7056    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.6021   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.3039   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.0229   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.3885   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    4.5829   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    4.8156    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    2.8705    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -1.8977    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -4.0831    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -4.4258   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -2.4276   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.2179    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.5143    2.5105 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  1  0
 20 21  2  0
 21  1  1  0
 19  6  2  0
 12  7  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv1652309112102352D          

 21 24  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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 C   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
    1.4289    0.8250    0.0000 C   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
  4  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247580

> <DATABASE_NAME>
hmdb

> <SMILES>
N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13H,(H,20,21)

> <INCHI_KEY>
LNVQBBHYPGFSMX-UHFFFAOYSA-N

> <FORMULA>
C19H14N2

> <MOLECULAR_WEIGHT>
270.335

> <EXACT_MASS>
270.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.282490071066768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenylacridin-9-amine

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.946153329

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.894164764261497

> <JCHEM_PKA_STRONGEST_BASIC>
8.495835113561222

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
84.54370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-anilinoacridine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247580
     RDKit          3D
9-Anilinoacridine
 35 38  0  0  0  0  0  0  0  0999 V2000
    4.3873   -0.5728    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.5154   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3471   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2357   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.0622   -1.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.0557   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.3098   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.4503   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.7115   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    3.8350    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.7193    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.4620    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.3617    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.8842    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.9869    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.2352    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -3.4360   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -2.2963   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0245   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.2994    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4663    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7056    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.6021   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.3039   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.0229   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.3885   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    4.5829   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    4.8156    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    2.8705    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -1.8977    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -4.0831    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -4.4258   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -2.4276   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.2179    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.5143    2.5105 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  1  0
 20 21  2  0
 21  1  1  0
 19  6  2  0
 12  7  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  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      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001   2.310   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  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16    8                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0247580
HETATM    1  C1  UNL     1       4.387  -0.573   0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.358  -0.515  -0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.140  -0.347  -1.285  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.956  -0.236  -0.590  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.711  -0.062  -1.278  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.521   0.056  -0.606  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.963   1.310  -0.240  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.228   2.450  -0.517  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.661   3.712  -0.155  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.870   3.835   0.505  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.621   2.719   0.794  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.182   1.462   0.429  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.904   0.362   0.703  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.535  -0.884   0.377  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.304  -1.987   0.677  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.867  -3.235   0.314  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.667  -3.436  -0.350  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.923  -2.296  -0.632  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.317  -1.025  -0.290  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.034  -0.299   0.782  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.233  -0.466   1.438  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.343  -0.706   1.221  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.290  -0.602  -1.224  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.134  -0.304  -2.354  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.729  -0.023  -2.318  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.722   2.389  -1.033  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.064   4.583  -0.386  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.203   4.816   0.784  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.558   2.871   1.311  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.244  -1.898   1.189  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.484  -4.083   0.558  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.355  -4.426  -0.618  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.014  -2.428  -1.147  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.139  -0.218   1.376  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.279  -0.514   2.511  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    4   24
CONECT    4    5   20
CONECT    5    6   25
CONECT    6    7   19   19
CONECT    7    8    8   12
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   19
CONECT   15   16   16   30
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0247580
     RDKit          3D
9-Anilinoacridine
 35 38  0  0  0  0  0  0  0  0999 V2000
    4.3873   -0.5728    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.5154   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3471   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2357   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.0622   -1.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.0557   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.3098   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.4503   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.7115   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    3.8350    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.7193    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.4620    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.3617    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.8842    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.9869    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.2352    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -3.4360   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -2.2963   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0245   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.2994    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.4663    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -0.7056    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.6021   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.3039   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.0229   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    2.3885   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    4.5829   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    4.8156    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    2.8705    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -1.8977    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -4.0831    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -4.4258   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -2.4276   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.2179    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.5143    2.5105 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  1  0
 20 21  2  0
 21  1  1  0
 19  6  2  0
 12  7  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄N₂

Average Molecular Weight

270.335

Monoisotopic Molecular Weight

270.115698459

IUPAC Name

N-phenylacridin-9-amine

Traditional Name

9-anilinoacridine

CAS Registry Number

Not Available

SMILES

N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H14N2/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h1-13H,(H,20,21)

InChI Key

LNVQBBHYPGFSMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
4-aminoquinoline
Aminoquinoline
Aniline or substituted anilines
Aminopyridine
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	5.05	ALOGPS
logP	4.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.54 m³·mol⁻¹	ChemAxon
Polarizability	30.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	190.608	30932474
DeepCCS	[M+Na]+	166.173	30932474
AllCCS	[M+H]+	163.6	32859911
AllCCS	[M+H-H2O]+	159.7	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Anilinoacridine	N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3884.3	Standard polar	33892256
9-Anilinoacridine	N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2773.9	Standard non polar	33892256
9-Anilinoacridine	N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2830.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Anilinoacridine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2603.8	Semi standard non polar	33892256
9-Anilinoacridine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2508.3	Standard non polar	33892256
9-Anilinoacridine,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3449.6	Standard polar	33892256
9-Anilinoacridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2820.4	Semi standard non polar	33892256
9-Anilinoacridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	2659.6	Standard non polar	33892256
9-Anilinoacridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3491.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Anilinoacridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-2090000000-0b9a42142d775c11e9b6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Anilinoacridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 10V, Positive-QTOF	splash10-00di-0090000000-78137f819542c69a50d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 20V, Positive-QTOF	splash10-00di-0090000000-78137f819542c69a50d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 40V, Positive-QTOF	splash10-00xr-0090000000-9b70344c0a0bd1380f84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 10V, Negative-QTOF	splash10-014i-0090000000-0dc5a536a1896b18d638	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 20V, Negative-QTOF	splash10-014i-0090000000-0dc5a536a1896b18d638	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Anilinoacridine 40V, Negative-QTOF	splash10-014l-0090000000-8046d2f8fabc84e9f979	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

17712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18757

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 9-Anilinoacridine (HMDB0247580)

MOL for HMDB0247580 (9-Anilinoacridine)

3D MOL for HMDB0247580 (9-Anilinoacridine)

3D SDF for HMDB0247580 (9-Anilinoacridine)

3D-SDF for HMDB0247580 (9-Anilinoacridine)

PDB for HMDB0247580 (9-Anilinoacridine)

3D PDB for HMDB0247580 (9-Anilinoacridine)

SMILES for HMDB0247580 (9-Anilinoacridine)

INCHI for HMDB0247580 (9-Anilinoacridine)

Structure for HMDB0247580 (9-Anilinoacridine)

3D Structure for HMDB0247580 (9-Anilinoacridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra