Showing metabocard for 2-Nitro-p-cresol (MMDBc0047644)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:40 UTC
Update Date2024-10-09 22:21:22 UTC
Metabolite IDMMDBc0047644
Metabolite Identification
Common Name2-Nitro-p-cresol
Description2-Nitro-p-cresol belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 2-Nitro-p-cresol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9225427d68>


  Mrv0541 02231217252D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    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 O   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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007f9225427d68>

HMDB0059811
     RDKit          3D
2-Nitro-p-cresol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6972   -0.3765    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0270    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.3624    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.7463    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8212    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.2578   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.5108   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.5417   -0.2102 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0832   -1.3649   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7518    0.3579 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2698   -0.9111   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0752   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.4500    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.1536    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1021    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.7878    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.6960   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.9722   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
 11 18  1  0
M  CHG  2   8   1  10  -1
M  END
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3D SDF for #<Metabolite:0x00007f9225427d68>


  Mrv0541 02231217252D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    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 O   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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
MMDBc0047644

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
SYDNSSSQVSOXTN-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.221758011951971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-nitrophenol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7953609412860425

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6416532585953805

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
40.404799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitro-P-cresol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9225427d68>

HMDB0059811
     RDKit          3D
2-Nitro-p-cresol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6972   -0.3765    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0270    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.3624    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.7463    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8212    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.2578   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.5108   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.5417   -0.2102 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0832   -1.3649   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7518    0.3579 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2698   -0.9111   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0752   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.4500    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.1536    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1021    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.7878    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.6960   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.9722   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
 11 18  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for #<Metabolite:0x00007f9225427d68>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   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 #<Metabolite:0x00007f9225427d68>

COMPND    HMDB0059811
HETATM    1  C1  UNL     1       2.697  -0.376   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.261   0.027   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.954   1.362   0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.369   1.746   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.414   0.821   0.006  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.706   1.258  -0.002  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.067  -0.511  -0.094  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.033  -1.542  -0.210  1.00  0.00           N1+
HETATM    9  O2  UNL     1      -3.083  -1.365  -0.818  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.753  -2.752   0.358  1.00  0.00           O1-
HETATM   11  C7  UNL     1       0.270  -0.911  -0.079  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.235  -0.075  -0.861  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.759  -1.450   0.265  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.165   0.154   0.901  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.753   2.102   0.224  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.669   2.788   0.197  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.518   0.696  -0.068  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.518  -1.972  -0.158  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   11   18
END
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SMILES for #<Metabolite:0x00007f9225427d68>

CC1=CC=C(O)C(=C1)[N+]([O-])=O
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INCHI for #<Metabolite:0x00007f9225427d68>

InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
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Synonyms
ValueSource
4-Methyl-2-nitrophenolHMDB
2-Nitro-4-cresolHMDB
2-Nitro-p-cresolMeSH
Molecular FormulaC7H7NO3
Average Mass153.1354
Monoisotopic Mass153.042593095
IUPAC Name4-methyl-2-nitrophenol
Traditional Name2-nitro-P-cresol
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O)C(=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChI KeySYDNSSSQVSOXTN-UHFFFAOYSA-N