Showing metabocard for 4-methyl-5-nitrocatechol (MMDBc0032845)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:02:06 UTC
Update Date2022-08-31 21:44:23 UTC
Metabolite IDMMDBc0032845
Metabolite Identification
Common Name4-methyl-5-nitrocatechol
DescriptionA nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7019d428>


  Mrv1652311182123022D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.0000    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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -1.4289    0.8250    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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb7019d428>

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3D SDF for #<Metabolite:0x00007fdb7019d428>

  Mrv1652311182123022D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    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
    0.0000    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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
   -1.4289    0.8250    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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032845

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(O)=C(O)C=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3

> <INCHI_KEY>
WLLRAKCRHPMKNA-UHFFFAOYSA-N

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.136

> <EXACT_MASS>
169.037507709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.07998832797651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-5-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.8195207513333334

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.680984096862188

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.299174846558845

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329126114906605

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
42.3857

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-nitrobenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb7019d428>
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PDB for #<Metabolite:0x00007fdb7019d428>
HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       2.667  -0.000   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  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4    8                                                  
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb7019d428>
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SMILES for #<Metabolite:0x00007fdb7019d428>
CC1=CC(O)=C(O)C=C1N(=O)=O
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INCHI for #<Metabolite:0x00007fdb7019d428>
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
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Synonyms
ValueSource
4m5ncChEBI
Molecular FormulaC7H7NO4
Average Mass169.136
Monoisotopic Mass169.037507709
IUPAC Name4-methyl-5-nitrobenzene-1,2-diol
Traditional Name4-methyl-5-nitrobenzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(O)C=C1N(=O)=O
InChI Identifier
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChI KeyWLLRAKCRHPMKNA-UHFFFAOYSA-N