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Showing metabocard for 1-nitro-2-phenylethane (HMDB0303870)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:16:28 UTC
Update Date2021-09-24 05:16:28 UTC
HMDB IDHMDB0303870
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-nitro-2-phenylethane
Description(2-nitroethyl)benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on (2-nitroethyl)benzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303870 (1-nitro-2-phenylethane)


  Mrv1533004201504382D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    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
  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  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
Download

3D MOL for HMDB0303870 (1-nitro-2-phenylethane)

HMDB0303870
     RDKit          3D
1-nitro-2-phenylethane
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.9910    1.1522   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    0.4522   -0.0673 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8825    0.1469    1.1501 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0540   -0.0323   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.4836    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.0801    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.8950   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.5750   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.5586   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.3595    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -1.0579    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.3370   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.1329   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.1683    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.5921    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.8065   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.2257   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -0.8277   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -2.2731    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6727    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0303870 (1-nitro-2-phenylethane)


  Mrv1533004201504382D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    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
  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  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
HMDB0303870

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

> <INCHI_KEY>
XAWCLWKTUKMCMO-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.214015458530099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-nitroethyl)benzene

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.041968965333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208774926204196

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
40.95100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitroethyl benzene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303870 (1-nitro-2-phenylethane)

HMDB0303870
     RDKit          3D
1-nitro-2-phenylethane
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.9910    1.1522   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    0.4522   -0.0673 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8825    0.1469    1.1501 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0540   -0.0323   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.4836    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.0801    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.8950   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.5750   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.5586   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.3595    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -1.0579    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.3370   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.1329   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.1683    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.5921    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.8065   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.2257   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -0.8277   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -2.2731    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6727    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0303870 (1-nitro-2-phenylethane)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303870 (1-nitro-2-phenylethane)

COMPND    HMDB0303870
HETATM    1  O1  UNL     1      -3.991   1.152  -0.854  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.351   0.452  -0.067  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.882   0.147   1.150  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -2.054  -0.032  -0.444  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.052   0.484   0.528  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.330   0.080   0.286  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.111   0.895  -0.520  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.423   0.575  -0.790  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.015  -0.559  -0.276  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.216  -1.359   0.528  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.901  -1.058   0.811  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.815   0.337  -1.461  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.113  -1.133  -0.502  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.330   0.168   1.562  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.110   1.592   0.522  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.703   1.806  -0.958  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.033   1.226  -1.429  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.051  -0.828  -0.479  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.647  -2.273   0.959  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.270  -1.673   1.435  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7    7   11
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   20
END
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SMILES for HMDB0303870 (1-nitro-2-phenylethane)

[O-][N+](=O)CCC1=CC=CC=C1
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INCHI for HMDB0303870 (1-nitro-2-phenylethane)

InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H9NO2
Average Molecular Weight151.165
Monoisotopic Molecular Weight151.063328534
IUPAC Name(2-nitroethyl)benzene
Traditional Nameβ-nitroethyl benzene
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI KeyXAWCLWKTUKMCMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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 effect
Organoleptic effect
DispositionNot Available
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
logP2.07ALOGPS
logP2.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.95 m³·mol⁻¹ChemAxon
Polarizability15.21 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
AllCCS[M+H]+130.2932859911
AllCCS[M+H-H2O]+125.77532859911
AllCCS[M+Na]+135.71632859911
AllCCS[M+NH4]+134.50232859911
AllCCS[M-H]-129.01232859911
AllCCS[M+Na-2H]-130.18432859911
AllCCS[M+HCOO]-131.53532859911
DeepCCS[M+H]+118.28330932474
DeepCCS[M-H]-115.81930932474
DeepCCS[M-2H]-151.77730932474
DeepCCS[M+Na]+126.17830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 10V, Positive-QTOFsplash10-0udi-0900000000-e7b2c5c5fbb0019209612019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 20V, Positive-QTOFsplash10-0a4l-4900000000-60787a374aa6624f3fbe2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 40V, Positive-QTOFsplash10-0006-9000000000-bbf25f4e65179126fa622019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 10V, Negative-QTOFsplash10-0ue9-0900000000-23388d355661813d0e2d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 20V, Negative-QTOFsplash10-0udi-0900000000-5b11a69a9a5c8cf21dac2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-nitro-2-phenylethane 40V, Negative-QTOFsplash10-0059-8900000000-463415788525d6fc4cda2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029701
KNApSAcK IDC00048938
Chemspider ID72452
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 ReferencesNot Available