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Showing metabocard for 2'-Nitroacetanilide (HMDB0254993)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:31:00 UTC
Update Date2021-09-26 23:09:28 UTC
HMDB IDHMDB0254993
Secondary Accession NumbersNone
Metabolite Identification
Common Name2'-Nitroacetanilide
Description2'-Nitroacetanilide belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review a small amount of articles have been published on 2'-Nitroacetanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-nitroacetanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Nitroacetanilide 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 HMDB0254993 (2'-Nitroacetanilide)

  Mrv1652309112116312D          

 13 13  0  0  0  0            999 V2000
    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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 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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 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
M  CHG  2  11   1  13  -1
M  END
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3D MOL for HMDB0254993 (2'-Nitroacetanilide)

HMDB0254993
     RDKit          3D
2'-Nitroacetanilide
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5899   -0.5109   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.4151   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.6255   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.1067    0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.0197   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.0191   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.1929   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.3758   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.3815    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    0.2030    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.2188    2.2859 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0061   -0.5119    2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    1.0543    3.1197 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2737   -0.2205   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.2416    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -1.4828    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.0651    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.1133   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.1830   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    0.5092   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.5227    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  CHG  2  11   1  13  -1
M  END
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3D SDF for HMDB0254993 (2'-Nitroacetanilide)

  Mrv1652309112116312D          

 13 13  0  0  0  0            999 V2000
    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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 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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 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
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0254993

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)

> <INCHI_KEY>
BUNFNRVLMKHKIT-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3

> <MOLECULAR_WEIGHT>
180.163

> <EXACT_MASS>
180.053492126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.78320414127025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-nitrophenyl)acetamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.1509403726666663

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.171608566126018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.631285914063297

> <JCHEM_POLAR_SURFACE_AREA>
72.24

> <JCHEM_REFRACTIVITY>
47.24150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitroacetanilide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254993 (2'-Nitroacetanilide)

HMDB0254993
     RDKit          3D
2'-Nitroacetanilide
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5899   -0.5109   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.4151   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.6255   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.1067    0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.0197   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.0191   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.1929   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.3758   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.3815    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    0.2030    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.2188    2.2859 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0061   -0.5119    2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    1.0543    3.1197 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2737   -0.2205   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.2416    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -1.4828    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.0651    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.1133   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.1830   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    0.5092   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.5227    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  CHG  2  11   1  13  -1
M  END
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PDB for HMDB0254993 (2'-Nitroacetanilide)

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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0254993 (2'-Nitroacetanilide)

COMPND    HMDB0254993
HETATM    1  C1  UNL     1       3.590  -0.511  -0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.161  -0.415  -0.639  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.994  -0.626  -1.843  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.113  -0.107   0.241  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.265   0.020  -0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.719   0.019  -1.367  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.060   0.193  -1.725  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.985   0.376  -0.724  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.567   0.381   0.587  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.211   0.203   0.915  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.883   0.219   2.286  1.00  0.00           N1+
HETATM   12  O2  UNL     1       0.006  -0.512   2.734  1.00  0.00           O  
HETATM   13  O3  UNL     1      -1.625   1.054   3.120  1.00  0.00           O1-
HETATM   14  H1  UNL     1       4.274  -0.220  -0.973  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.643   0.242   0.678  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.805  -1.483   0.295  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.433   0.065   1.252  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.046  -0.113  -2.179  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.360   0.183  -2.774  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.019   0.509  -1.028  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.277   0.523   1.370  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12   12   13
END
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SMILES for HMDB0254993 (2'-Nitroacetanilide)

CC(=O)NC1=CC=CC=C1[N+]([O-])=O
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INCHI for HMDB0254993 (2'-Nitroacetanilide)

InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-NitroacetanilideHMDB
O-NitroacetanilideHMDB
Chemical FormulaC8H8N2O3
Average Molecular Weight180.163
Monoisotopic Molecular Weight180.053492126
IUPAC NameN-(2-nitrophenyl)acetamide
Traditional Name2-nitroacetanilide
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)
InChI KeyBUNFNRVLMKHKIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • Nitrobenzene
  • Nitroaromatic compound
  • N-arylamide
  • Acetamide
  • Carboxamide group
  • C-nitro compound
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 - 2'-Nitroacetanilide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-a1014a949e0c013b9e2d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Nitroacetanilide 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 ID10619
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11090
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 ]