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Showing metabocard for 4'-Nitroacetophenone (HMDB0256052)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:30 UTC
Update Date2021-09-26 23:11:26 UTC
HMDB IDHMDB0256052
Secondary Accession NumbersNone
Metabolite Identification
Common Name4'-Nitroacetophenone
Description4-nitroacetophenone, also known as p-acetylnitrobenzene, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 4-nitroacetophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-nitroacetophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Nitroacetophenone 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 HMDB0256052 (4'-Nitroacetophenone)

  Mrv1572004221603342D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256052 (4'-Nitroacetophenone)

HMDB0256052
     RDKit          3D
4'-Nitroacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1549   -0.1299    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.8669   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.0897   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.4419   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.8771   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -1.2808   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.2975   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.6942   -0.1094 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6588   -1.8949   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    0.2645   -0.1686 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6562    1.0413   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.3897   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.9592    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.6226   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.3160    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.5899    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.3442    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.8226   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.4578   -0.1248 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  2   8   1  10  -1
M  END
Download

3D SDF for HMDB0256052 (4'-Nitroacetophenone)

  Mrv1572004221603342D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256052

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

> <INCHI_KEY>
YQYGPGKTNQNXMH-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.148

> <EXACT_MASS>
165.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.504802506268728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-nitrophenyl)ethan-1-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.470877524

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.643143119125419

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411071220527736

> <JCHEM_POLAR_SURFACE_AREA>
62.89

> <JCHEM_REFRACTIVITY>
43.785500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PNAP

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256052 (4'-Nitroacetophenone)

HMDB0256052
     RDKit          3D
4'-Nitroacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1549   -0.1299    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.8669   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.0897   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.4419   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.8771   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -1.2808   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.2975   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.6942   -0.1094 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6588   -1.8949   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    0.2645   -0.1686 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6562    1.0413   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.3897   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.9592    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -0.6226   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.3160    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.5899    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.3442    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.8226   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    2.4578   -0.1248 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for HMDB0256052 (4'-Nitroacetophenone)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    1    7   10                                                  
CONECT    7    2    3    6                                                  
CONECT    8    4    5    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10    6                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0256052 (4'-Nitroacetophenone)

COMPND    HMDB0256052
HETATM    1  C1  UNL     1      -3.155  -0.130   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.077   0.867  -0.012  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.360   2.090  -0.045  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.674   0.442  -0.036  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.303  -0.877  -0.002  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.012  -1.281  -0.025  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.984  -0.297  -0.085  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.332  -0.694  -0.109  1.00  0.00           N1+
HETATM    9  O2  UNL     1       3.659  -1.895  -0.078  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.312   0.265  -0.169  1.00  0.00           O1-
HETATM   11  C7  UNL     1       1.656   1.041  -0.121  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.325   1.390  -0.096  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.922  -0.959   0.770  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.326  -0.623  -0.935  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.109   0.316   0.424  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.123  -1.590   0.044  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.253  -2.344   0.003  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.426   1.823  -0.168  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.090   2.458  -0.125  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12   12   18
CONECT   12   19
END
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SMILES for HMDB0256052 (4'-Nitroacetophenone)

CC(=O)C1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0256052 (4'-Nitroacetophenone)

InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4'-NitroacetophenoneChEBI
4-NitrophenylacetoaldehydeChEBI
Methyl-p-nitrophenyl ketoneChEBI
p-AcetylnitrobenzeneChEBI
p-NitroacetophenoneChEBI
p-Nitrophenyl methyl ketoneChEBI
ParanitroacetophenoneChEBI
4-NitroacetophenoneMeSH
Chemical FormulaC8H7NO3
Average Molecular Weight165.148
Monoisotopic Molecular Weight165.042593089
IUPAC Name1-(4-nitrophenyl)ethan-1-one
Traditional NamePNAP
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
InChI KeyYQYGPGKTNQNXMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Aryl alkyl ketone
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
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 ID21106581
KEGG Compound IDC02803
BioCyc IDCPD-10547
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28735
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 ]