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Showing metabocard for 4-Nitro-1-naphthylamine (HMDB0246526)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:38 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246526
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitro-1-naphthylamine
Description4-Nitro-1-naphthylamine belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Based on a literature review a small amount of articles have been published on 4-Nitro-1-naphthylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitro-1-naphthylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitro-1-naphthylamine 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 HMDB0246526 (4-Nitro-1-naphthylamine)

  Mrv1652309112101322D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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
    1.4289   -0.0000    0.0000 C   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 C   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  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
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3D MOL for HMDB0246526 (4-Nitro-1-naphthylamine)

HMDB0246526
     RDKit          3D
4-Nitro-1-naphthylamine
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7350   -1.2249   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2607   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0852   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    2.0155   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.6598   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.6680   -0.1956 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4818    2.7167    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7515   -1.0351 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6587    0.3150    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.1161    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -1.4841    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.4115    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.9682    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.6181    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -1.2114   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -1.9728    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.3709   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    3.0746   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.5607    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -1.7888    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -3.4486    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -2.7126    0.2601 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  2   6   1   8  -1
M  END
Download

3D SDF for HMDB0246526 (4-Nitro-1-naphthylamine)

  Mrv1652309112101322D          

 14 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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
    1.4289   -0.0000    0.0000 C   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 C   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  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0246526

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C2=CC=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2

> <INCHI_KEY>
BVPJPRYNQHAOPQ-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2

> <MOLECULAR_WEIGHT>
188.186

> <EXACT_MASS>
188.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.332215650420046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitronaphthalen-1-amine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.0737808079999995

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.903924852374008

> <JCHEM_PKA_STRONGEST_BASIC>
1.2972970351887256

> <JCHEM_POLAR_SURFACE_AREA>
69.16

> <JCHEM_REFRACTIVITY>
53.529100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitronaphthalen-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246526 (4-Nitro-1-naphthylamine)

HMDB0246526
     RDKit          3D
4-Nitro-1-naphthylamine
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7350   -1.2249   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2607   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0852   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    2.0155   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.6598   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.6680   -0.1956 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4818    2.7167    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.7515   -1.0351 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6587    0.3150    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.1161    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -1.4841    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.4115    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.9682    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.6181    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -1.2114   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -1.9728    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.3709   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    3.0746   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.5607    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -1.7888    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -3.4486    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -2.7126    0.2601 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0246526 (4-Nitro-1-naphthylamine)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O-1
HETATM   14  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246526 (4-Nitro-1-naphthylamine)

COMPND    HMDB0246526
HETATM    1  N1  UNL     1      -2.735  -1.225  -0.062  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.690  -0.261  -0.094  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.928   1.085  -0.275  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.921   2.015  -0.305  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.430   1.660  -0.153  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.425   2.668  -0.196  1.00  0.00           N1+
HETATM    7  O1  UNL     1       2.482   2.717   0.428  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.159   3.752  -1.035  1.00  0.00           O1-
HETATM    9  C5  UNL     1       0.659   0.315   0.027  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.973  -0.116   0.178  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.199  -1.484   0.355  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.194  -2.412   0.386  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.098  -1.968   0.235  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.367  -0.618   0.057  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.470  -1.211  -0.789  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.814  -1.973   0.672  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.970   1.371  -0.394  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.117   3.075  -0.448  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.806   0.561   0.156  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.227  -1.789   0.469  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.458  -3.449   0.528  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.901  -2.713   0.260  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3   14
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   10   14
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
END
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SMILES for HMDB0246526 (4-Nitro-1-naphthylamine)

NC1=CC=C(C2=CC=CC=C12)[N+]([O-])=O
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INCHI for HMDB0246526 (4-Nitro-1-naphthylamine)

InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8N2O2
Average Molecular Weight188.186
Monoisotopic Molecular Weight188.058577506
IUPAC Name4-nitronaphthalen-1-amine
Traditional Name4-nitronaphthalen-1-amine
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C2=CC=CC=C12)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
InChI KeyBVPJPRYNQHAOPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNitronaphthalenes
Direct ParentNitronaphthalenes
Alternative Parents
Substituents
  • 1-nitronaphthalene
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitro-1-naphthylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-3900000000-866e356809185bf362d82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitro-1-naphthylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID12514
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13057
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 ]