Showing metabocard for 4-Nitrophenol (MMDBc0029596)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:33:46 UTC
Update Date2024-10-09 20:02:28 UTC
Metabolite IDMMDBc0029596
Metabolite Identification
Common Name4-Nitrophenol
Description4-Nitrophenol, also called p-nitrophenol or 4-hydroxynitrobenzene, is a phenolic compound that has a nitro group at the opposite position of hydroxy group on the benzene ring. (Wikipedia )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb713b4da0>


  Mrv1652305261923592D          

 10 10  0  0  0  0            999 V2000
    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
    0.0000   -1.6500    0.0000 O   0  5  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
    0.7145    2.0625    0.0000 O   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  1  1  0  0  0  0
 10  1  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb713b4da0>

HMDB0001232
     RDKit          3D
4-Nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2789   -0.7586    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    0.2549    0.1942 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1968    1.4756    0.1787 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1619    0.1161    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.2058   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.0599   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.1822   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.3278   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.2766   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.1211    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    2.1881   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    1.9116   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.3155    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.2545   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.9757    0.1982 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for #<Metabolite:0x00007fdb713b4da0>


  Mrv1652305261923592D          

 10 10  0  0  0  0            999 V2000
    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
    0.0000   -1.6500    0.0000 O   0  5  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
    0.7145    2.0625    0.0000 O   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  1  1  0  0  0  0
 10  1  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
MMDBc0029596

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <INCHI_KEY>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.22225146272029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0749669885710444

> <JCHEM_PKA_STRONGEST_BASIC>
-7.134669899557051

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
34.3594

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb713b4da0>

HMDB0001232
     RDKit          3D
4-Nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2789   -0.7586    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    0.2549    0.1942 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1968    1.4756    0.1787 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1619    0.1161    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.2058   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.0599   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.1822   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.3278   -0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.2766   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.1211    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    2.1881   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    1.9116   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.3155    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -2.2545   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.9757    0.1982 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for #<Metabolite:0x00007fdb713b4da0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fdb713b4da0>

COMPND    HMDB0001232
HETATM    1  O1  UNL     1       3.279  -0.759   0.337  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.572   0.255   0.194  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.197   1.476   0.179  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.162   0.116   0.054  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.332   1.206  -0.107  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.038   1.060  -0.243  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.637  -0.182  -0.223  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.024  -0.328  -0.361  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.813  -1.277  -0.062  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.552  -1.121   0.072  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.787   2.188  -0.125  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.706   1.912  -0.371  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.585  -0.315   0.504  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.279  -2.255  -0.046  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.201  -1.976   0.198  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   13
CONECT    9   10   10   14
CONECT   10   15
END
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SMILES for #<Metabolite:0x00007fdb713b4da0>

OC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for #<Metabolite:0x00007fdb713b4da0>

InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
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Synonyms
ValueSource
4-HydroxynitrobenzeneChEBI
NiphenChEBI
p-HydroxynitrobenzeneChEBI
p-NitrophenolChEBI
ParanitrophenolChEBI
PNPChEBI
MononitrophenolHMDB
1-Hydroxy-4-nitrobenzeneHMDB
4-Nitrophenol, (18)O-labeled CPDHMDB
4-Nitrophenol, 1-(13)C-labeled CPDHMDB
4-Nitrophenol, manganese (2+) saltHMDB
4-Nitrophenol, silver(2+) saltHMDB
4-Nitrophenol, sodium salt, (2:1), dihydrateHMDB
4-Nitrophenol, tin (4+) saltHMDB
4-Nitrophenol, 2,6-(13)C2-labeled CPDHMDB
4-Nitrophenol, 2-(14)C-labeled CPDHMDB
4-Nitrophenol, copper(1+) saltHMDB
4-Nitrophenol, potassium saltHMDB
4-Nitrophenol, tin (2+) saltHMDB
4-Nitrophenol, 14C-labeled CPDHMDB
4-Nitrophenol, ammonium saltHMDB
4-Nitrophenol, ion(1-)HMDB
4-Nitrophenol, ion(1-) hydrideHMDB
4-Nitrophenol, sodium saltHMDB
4-Nitrophenol, 2,6-(14)C2-labeled CPDHMDB
4-Nitrophenol, aluminum saltHMDB
4-Nitrophenol, cesium saltHMDB
4-Nitrophenol, iron(3+) saltHMDB
4-Nitrophenol, lithium saltHMDB
4-Nitrophenol, manganese saltHMDB
4-Nitrophenol, zinc saltHMDB
4-Hydroxy-1-nitrobenzeneHMDB
4-NitrophenolateHMDB
4-NitrophenolHMDB
Molecular FormulaC6H5NO3
Average Mass139.1088
Monoisotopic Mass139.026943031
IUPAC Name4-nitrophenol
Traditional NameP-nitrophenol
CAS Registry Number100-02-7
SMILES
OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChI KeyBTJIUGUIPKRLHP-UHFFFAOYSA-N