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Showing metabocard for 2-Ethylnitrobenzene (HMDB0245121)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:13:27 UTC
Update Date2021-09-26 22:53:23 UTC
HMDB IDHMDB0245121
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethylnitrobenzene
Description1-ethyl-2-nitrobenzene belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on 1-ethyl-2-nitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylnitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylnitrobenzene 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 HMDB0245121 (2-Ethylnitrobenzene)


  Mrv1652309112100132D          

 11 11  0  0  0  0            999 V2000
    0.0000    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
    0.7145    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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
Download

3D MOL for HMDB0245121 (2-Ethylnitrobenzene)

HMDB0245121
     RDKit          3D
2-Ethylnitrobenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4396    0.2326    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.0016    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.2712    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.5895    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.8744   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -0.8883   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.3752   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7489   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    2.1011   -0.2715 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6711    2.7885   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    2.7211    0.6141 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3023    0.6885    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -0.6948   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.9455   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.8796    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.8784    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.3613    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.8883   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -1.2016   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.1709   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D SDF for HMDB0245121 (2-Ethylnitrobenzene)


  Mrv1652309112100132D          

 11 11  0  0  0  0            999 V2000
    0.0000    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
    0.7145    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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
HMDB0245121

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

> <INCHI_KEY>
PXWYZLWEKCMTEZ-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.166940719764742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2-nitrobenzene

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.871220059666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.82466384892218

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
42.020700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylnitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245121 (2-Ethylnitrobenzene)

HMDB0245121
     RDKit          3D
2-Ethylnitrobenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4396    0.2326    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.0016    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.2712    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.5895    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.8744   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -0.8883   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.3752   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.7489   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    2.1011   -0.2715 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6711    2.7885   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    2.7211    0.6141 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3023    0.6885    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -0.6948   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.9455   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.8796    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.8784    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.3613    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.8883   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -1.2016   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.1709   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  CHG  2   9   1  11  -1
M  END
Download

PDB for HMDB0245121 (2-Ethylnitrobenzene)

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   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245121 (2-Ethylnitrobenzene)

COMPND    HMDB0245121
HETATM    1  C1  UNL     1       2.440   0.233   0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.345  -0.002   1.011  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.039  -0.271   0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.403  -1.590   0.423  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.617  -1.874  -0.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.390  -0.888  -0.752  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.909   0.375  -0.760  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.674   0.749  -0.194  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.255   2.101  -0.272  1.00  0.00           N1+
HETATM   10  O1  UNL     1      -0.671   2.788  -1.238  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.561   2.721   0.614  1.00  0.00           O1-
HETATM   12  H1  UNL     1       3.302   0.689   0.533  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.787  -0.695  -0.485  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.152   0.945  -0.777  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.664  -0.880   1.650  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.264   0.878   1.660  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.191  -2.361   0.888  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.993  -2.888  -0.138  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.338  -1.202  -1.182  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.494   1.171  -1.227  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   10   11
END
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SMILES for HMDB0245121 (2-Ethylnitrobenzene)

CCC1=CC=CC=C1[N+]([O-])=O
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INCHI for HMDB0245121 (2-Ethylnitrobenzene)

InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H9NO2
Average Molecular Weight151.165
Monoisotopic Molecular Weight151.063328534
IUPAC Name1-ethyl-2-nitrobenzene
Traditional Name2-ethylnitrobenzene
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
InChI KeyPXWYZLWEKCMTEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.95ALOGPS
logP2.87ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-8.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.02 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.12930932474
DeepCCS[M-H]-136.71530932474
DeepCCS[M-2H]-173.76630932474
DeepCCS[M+Na]+148.94430932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthylnitrobenzeneCCC1=CC=CC=C1[N+]([O-])=O1904.1Standard polar33892256
2-EthylnitrobenzeneCCC1=CC=CC=C1[N+]([O-])=O1245.2Standard non polar33892256
2-EthylnitrobenzeneCCC1=CC=CC=C1[N+]([O-])=O1268.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylnitrobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ul0-3900000000-a6fc93073005923d29532021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylnitrobenzene 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 ID21169893
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]