NP-MRD: Showing NP-Card for bisphenol a dimethacrylate (NP0294755)

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Record Information

Version

2.0

Created at

2022-09-10 03:26:53 UTC

Updated at

2022-09-10 03:26:53 UTC

NP-MRD ID

NP0294755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisphenol a dimethacrylate

Description

Bisphenol A dimethacrylate, also known as bis-dma, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Bisphenol A dimethacrylate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. bisphenol a dimethacrylate is found in Trypanosoma brucei. bisphenol a dimethacrylate was first documented in 2019 (PMID: 31754180). Based on a literature review a significant number of articles have been published on Bisphenol A dimethacrylate (PMID: 34974900) (PMID: 34110495) (PMID: 34090118) (PMID: 32093972) (PMID: 31980260) (PMID: 31730361).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205262D          

 27 28  0  0  0  0            999 V2000
   -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
    0.7145    0.4125    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 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -7.6147   -1.7500    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923   -1.8936    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796   -2.6772    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956   -1.3118    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -1.4741    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.5601   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -0.0081   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.6564   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -0.0412   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.2242   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.8830   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.9335   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    3.3280   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.1694   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    0.1685   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.5180   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.2441    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.9538    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.4946    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    0.5616    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -1.1779    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -0.7347    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.4304    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    0.7513    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.4422    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    1.8584   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.2638   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5815   -2.1779    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -1.1818   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -2.1404    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178   -2.9895    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -3.6328    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.6536   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -0.5733   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.9710   -3.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    2.3580   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.6239   -3.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    3.7880   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    3.8389   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.4146    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.0854   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -1.3140   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.1658    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990   -1.2823    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -3.0844    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318   -2.9526    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -2.1275    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.9816    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    2.2245    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    2.8613   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.7845    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 26  1  0
 26 27  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 23  1  0
 21 22  2  3
 17 24  1  0
 24 25  2  0
 27  7  1  0
 25 14  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  1 28  1  0
  1 29  1  0
  8 33  1  0
  9 34  1  0
 26 50  1  0
 27 51  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 22 43  1  0
 22 44  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv1652309102205262D          

 27 28  0  0  0  0            999 V2000
   -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
    0.7145    0.4125    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 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

> <INCHI_KEY>
QUZSUMLPWDHKCJ-UHFFFAOYSA-N

> <FORMULA>
C23H24O4

> <MOLECULAR_WEIGHT>
364.441

> <EXACT_MASS>
364.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65743685917733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[(2-methylprop-2-enoyl)oxy]phenyl}propan-2-yl)phenyl 2-methylprop-2-enoate

> <JCHEM_LOGP>
6.636981667333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.659727968381421

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
115.5877

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A dimethacrylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+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  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   14                                                       
CONECT   26   10   27                                                       
CONECT   27   26    7                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
2,2-Di(4-methacryloxyphenyl)propane	ChEBI
4,4'-Isopropylidenediphenol dimethacrylate	ChEBI
4,4'-Isopropylidenediphenol dimethacrylic acid	Generator
Bisphenol a dimethacrylic acid	Generator
Bis-dma	HMDB

Chemical Formula

C₂₃H₂₄O₄

Average Mass

364.4410 Da

Monoisotopic Mass

364.16746 Da

IUPAC Name

4-(2-{4-[(2-methylprop-2-enoyl)oxy]phenyl}propan-2-yl)phenyl 2-methylprop-2-enoate

Traditional Name

bisphenol A dimethacrylate

CAS Registry Number

Not Available

SMILES

CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OC(=O)C(C)=C)C=C1

InChI Identifier

InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

InChI Key

QUZSUMLPWDHKCJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenylpropane
Phenoxy compound
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

enoate ester (CHEBI:34579 )
bisphenol (CHEBI:34579 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.64	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.59 m³·mol⁻¹	ChemAxon
Polarizability	40.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

69197

KEGG Compound ID

C14345

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76739

PDB ID

Not Available

ChEBI ID

34579

Good Scents ID

Not Available

References

General References

Mitwalli H, AlSahafi R, Alhussein A, Oates TW, Melo MAS, Xu HHK, Weir MD: Novel rechargeable calcium fluoride dental nanocomposites. Dent Mater. 2022 Feb;38(2):397-408. doi: 10.1016/j.dental.2021.12.022. Epub 2021 Dec 31. [PubMed:34974900 ]
Al-Qarni F, Weir M, Melo MA, Al-Dulaijan Y, Almulhim KS, Xu HHK: Novel calcium phosphate ion-rechargeable and antibacterial adhesive to inhibit dental caries. Clin Oral Investig. 2022 Jan;26(1):313-323. doi: 10.1007/s00784-021-04002-7. Epub 2021 Jun 10. [PubMed:34110495 ]
Sun C, Xu D, Hou C, Zhang H, Li Y, Zhang Q, Wang H, Zhu M: Core-shell structured SiO(2)@ZrO(2)@SiO(2) filler for radiopacity and ultra-low shrinkage dental composite resins. J Mech Behav Biomed Mater. 2021 Sep;121:104593. doi: 10.1016/j.jmbbm.2021.104593. Epub 2021 May 28. [PubMed:34090118 ]
Durner J, Schrickel K, Watts DC, Becker M, Hickel R, Draenert ME: An alternate methodology for studying diffusion and elution kinetics of dimethacrylate monomers through dentinal tubules. Dent Mater. 2020 Apr;36(4):479-490. doi: 10.1016/j.dental.2020.02.008. Epub 2020 Feb 21. [PubMed:32093972 ]
Hijazi HY, Bottaro CS: Molecularly imprinted polymer thin-film as a micro-extraction adsorbent for selective determination of trace concentrations of polycyclic aromatic sulfur heterocycles in seawater. J Chromatogr A. 2020 Apr 26;1617:460824. doi: 10.1016/j.chroma.2019.460824. Epub 2019 Dec 24. [PubMed:31980260 ]
Par M, Spanovic N, Taubock TT, Attin T, Tarle Z: Degree of conversion of experimental resin composites containing bioactive glass 45S5: the effect of post-cure heating. Sci Rep. 2019 Nov 21;9(1):17245. doi: 10.1038/s41598-019-54035-y. [PubMed:31754180 ]
Alifui-Segbaya F, Bowman J, White AR, George R, Fidan I: Characterization of the Double Bond Conversion of Acrylic Resins for 3D Printing of Dental Prostheses. Compend Contin Educ Dent. 2019 Nov/Dec;40(10):e7-e11. [PubMed:31730361 ]
LOTUS database [Link]

Showing NP-Card for bisphenol a dimethacrylate (NP0294755)

MOL for NP0294755 (bisphenol a dimethacrylate)

3D MOL for NP0294755 (bisphenol a dimethacrylate)

3D SDF for NP0294755 (bisphenol a dimethacrylate)

3D-SDF for NP0294755 (bisphenol a dimethacrylate)

PDB for NP0294755 (bisphenol a dimethacrylate)

3D PDB for NP0294755 (bisphenol a dimethacrylate)

SMILES for NP0294755 (bisphenol a dimethacrylate)

INCHI for NP0294755 (bisphenol a dimethacrylate)

Structure for NP0294755 (bisphenol a dimethacrylate)

3D Structure for NP0294755 (bisphenol a dimethacrylate)