Np mrd loader

Showing NP-Card for Pyromellitic acid (NP0002909)

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Record Information
Version1.0
Created at2020-11-23 19:43:23 UTC
Updated at2021-08-19 23:59:32 UTC
NP-MRD IDNP0002909
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyromellitic acid
Provided ByBMRBBMRB logo
DescriptionPYROMELLITIC ACID, also known as pyromellitate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on PYROMELLITIC ACID (PMID: 20943431) (PMID: 22047800) (PMID: 24734612) (PMID: 34241613) (PMID: 32993863) (PMID: 32937938).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002909 (Pyromellitic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7111   -2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -3.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    3.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    1.6883    0.0000 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
Download

3D MOL for NP0002909 (Pyromellitic acid)

NP0002909
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.6462   -3.1511    0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.9208    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7055    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -0.9343    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -1.4207   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.5704   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.1627   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.6294   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.5843   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.7925   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.7777   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.5388   -0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    3.1414   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.2659    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.4278    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.0347    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    0.4455    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    2.4601    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -2.1951    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -2.4826   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -3.0004   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    3.7155    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.3339    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    2.8234   -0.3675 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
Download

3D SDF for NP0002909 (Pyromellitic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7111   -2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -3.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    3.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    1.6883    0.0000 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
> <DATABASE_ID>
NP0002909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <FORMULA>
C10H6O8

> <MOLECULAR_WEIGHT>
254.1498

> <EXACT_MASS>
254.006267168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34789111843894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,4,5-tetracarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6035774479999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9337820447367418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9656530440800761

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
55.082800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyromellitic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002909 (Pyromellitic acid)

NP0002909
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.6462   -3.1511    0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.9208    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7055    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -0.9343    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -1.4207   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.5704   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.1627   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.6294   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.5843   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.7925   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.7777   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.5388   -0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    3.1414   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.2659    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.4278    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.0347    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    0.4455    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    2.4601    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -2.1951    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -2.4826   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -3.0004   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    3.7155    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.3339    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    2.8234   -0.3675 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
  9 21  1  0
 13 22  1  0
 14 23  1  0
 18 24  1  0
M  END
Download

PDB for NP0002909 (Pyromellitic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PMA                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.201   0.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.201  -0.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.133   1.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.466  -0.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.466   0.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.133  -1.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.800  -1.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.800   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.535   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.535  -1.728   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.868   0.582   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.535   2.892   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.535  -3.268   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.868  -0.958   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.800  -3.268   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.134  -0.958   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.134   0.582   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.800   2.892   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1    6   10                                                  
CONECT    3    1    5                                                       
CONECT    4    5    6    7                                                  
CONECT    5    3    4    8                                                  
CONECT    6    2    4                                                       
CONECT    7    4   15   16                                                  
CONECT    8    5   17   18                                                  
CONECT    9    1   11   12                                                  
CONECT   10    2   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for NP0002909 (Pyromellitic acid)

COMPND    NP0002909
HETATM    1  O1  UNL     1       1.646  -3.151   0.326  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.999  -1.921   0.375  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.310  -1.706   0.600  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.978  -0.934   0.190  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.317  -1.421  -0.029  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.405  -0.570  -0.224  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.709  -1.163  -0.444  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.794  -0.629  -0.636  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.773  -2.584  -0.441  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.233   0.793  -0.207  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.282   1.778  -0.397  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.457   1.539  -0.598  1.00  0.00           O  
HETATM   13  O6  UNL     1      -1.918   3.141  -0.347  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.055   1.266   0.010  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.150   0.428   0.207  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.450   1.035   0.425  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.501   0.446   0.612  1.00  0.00           O  
HETATM   18  O8  UNL     1       2.525   2.460   0.425  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.896  -2.195   1.271  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.506  -2.483  -0.051  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.189  -3.000  -1.182  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.205   3.715   0.452  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.225   2.334   0.030  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.053   2.823  -0.367  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5    5   15
CONECT    5    6   20
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   21
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   22
CONECT   14   15   15   23
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   24
END
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SMILES for NP0002909 (Pyromellitic acid)

OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O
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INCHI for NP0002909 (Pyromellitic acid)

InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
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View in JSmol
Synonyms
ValueSource
PYROMELLITateGenerator
1245-Benzenetetracarboxylic acidHMDB
1245-BenzenetetracarboxylateHMDB
Pyromellitic acid, cesium (3+) salt, (3:4)HMDB
Pyromellitic acid, maganese saltHMDB
Pyromellitic acid, monosodium saltHMDB
Pyromellitic acid, dinickel (2+) saltHMDB
Pyromellitic acid, potassium saltHMDB
Pyromellitic acid, monoammonium saltHMDB
Pyromellitic acid, thorium (4+) saltHMDB
Pyromellitic acid, cesium saltHMDB
Pyromellitic acid, cobalt saltHMDB
Pyromellitic acid, copper (2+) saltHMDB
Pyromellitic acid, dicopper (2+) saltHMDB
Pyromellitic acid, tetrasilver (1+) saltHMDB
Pyromellitic acid, tetrasodium saltHMDB
Chemical FormulaC10H6O8
Average Mass254.1498 Da
Monoisotopic Mass254.00627 Da
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid
Traditional Namepyromellitic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChI KeyCYIDZMCFTVVTJO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, methanol, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point276.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point585.79 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility14000 mg/L @ 16C (exp)The Good Scents Company Information System
LogP1.538 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP0.8ALOGPS
logP0.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.97ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.08 m³·mol⁻¹ChemAxon
Polarizability21.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0256992
DrugBank IDDB02749
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6695
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6961
PDB IDNot Available
ChEBI ID45165
Good Scents IDrw1144621
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Barkleit A, Geipel G, Acker M, Taut S, Bernhard G: First fluorescence spectroscopic investigation of Am(III) complexation with an organic carboxylic ligand, pyromellitic acid. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):549-52. doi: 10.1016/j.saa.2010.09.003. Epub 2010 Sep 17. [PubMed:20943431 ]
  3. Aung HT, Nikai T, Niwa M, Takaya Y: Benzenepolycarboxylic acids with potential anti-hemorrhagic properties and structure-activity relationships. Bioorg Med Chem. 2011 Dec 1;19(23):7000-2. doi: 10.1016/j.bmc.2011.10.013. Epub 2011 Oct 12. [PubMed:22047800 ]
  4. Li SW, Ren HJ, Ju SG: Sensitized luminescence of LaF3:Eu3+ nanoparticles through pyromellitic acid. J Nanosci Nanotechnol. 2014 May;14(5):3677-82. doi: 10.1166/jnn.2014.7968. [PubMed:24734612 ]
  5. Zou JY, Ji J, Fan MH, Li JY, Wang HY, Li GD: A novel multichromic Zn(II) cationic coordination polymer based on a new flexible viologen ligand exhibiting aniline detection in the solid state. Dalton Trans. 2021 Jul 27;50(29):10237-10242. doi: 10.1039/d1dt01685g. [PubMed:34241613 ]
  6. Li G, Tong C: Dual-functional lanthanide metal organic frameworks for visual and ultrasensitive ratiometric fluorescent detection of phosphate based on aggregation-induced energy transfer. Anal Chim Acta. 2020 Oct 9;1133:11-19. doi: 10.1016/j.aca.2020.07.066. Epub 2020 Aug 6. [PubMed:32993863 ]
  7. Mylonas-Margaritis I, Gerard A, Skordi K, Mayans J, Tasiopoulos A, McArdle P, Papatriantafyllopoulou C: From 1D Coordination Polymers to Metal Organic Frameworks by the Use of 2-Pyridyl Oximes. Materials (Basel). 2020 Sep 14;13(18). pii: ma13184084. doi: 10.3390/ma13184084. [PubMed:32937938 ]