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Showing NP-Card for endo-1,4-beta-Xylanase (NP0338459)

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Record Information
Version2.0
Created at2024-09-11 15:34:31 UTC
Updated at2024-09-11 15:34:31 UTC
NP-MRD IDNP0338459
Secondary Accession NumbersNone
Natural Product Identification
Common Nameendo-1,4-beta-Xylanase
DescriptionEndo-1,4-beta-Xylanase, also known as 311-09-1 (di-chloride) or benzoquinonium, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Endo-1,4-beta-Xylanase is an extremely weak basic (essentially neutral) compound (based on its pKa). Endo-1,4-beta-Xylanase is used in baked goods and brewing to treat whole grain, grain mashes and doughs to reduce viscosity for processing. It is used in baked goods and brewing to treat whole grain, grain mashes and doughs to reduce viscosity for processing. Hydrolyses 1,4-b-D-xylosidic linkages in xylans.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338459 (endo-1,4-beta-Xylanase)


  Mrv0541 02241221052D          

 40 42  0  0  0  0            999 V2000
    5.4279   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.4982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -4.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -2.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -3.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.7055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4652   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  2   3   1  22   1
M  END
Download

3D MOL for NP0338459 (endo-1,4-beta-Xylanase)

Download
3D SDF for NP0338459 (endo-1,4-beta-Xylanase)

  Mrv0541 02241221052D          

 40 42  0  0  0  0            999 V2000
    5.4279   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.4982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -4.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -2.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -3.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.7055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4652   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  2   3   1  22   1
M  END
> <DATABASE_ID>
NP0338459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2

> <INCHI_KEY>
YERABYSOHUZTPQ-UHFFFAOYSA-P

> <FORMULA>
C34H50N4O2

> <MOLECULAR_WEIGHT>
546.7864

> <EXACT_MASS>
546.393376864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.39814585504082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
-3.7136892429434916

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.977885320833405

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37582532950544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1551086194695367

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
193.64359999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338459 (endo-1,4-beta-Xylanase)
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PDB for NP0338459 (endo-1,4-beta-Xylanase)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.132  -3.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.023  -5.035   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.392  -6.530   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0       9.762  -8.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.653  -9.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.897  -6.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.830  -5.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.267  -5.050   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.772  -5.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.345  -6.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.850  -7.270   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.423  -8.749   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.218  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.209  -4.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.704  -4.311   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.131  -2.831   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.713  -6.530   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.781  -5.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.275  -5.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.343  -4.680   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.838  -5.050   0.000  0.00  0.00           N+1
HETATM   23  C   UNK     0      -6.468  -6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.578  -7.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.208  -3.555   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.098  -2.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.333  -5.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.401  -4.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.896  -4.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.964  -3.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.537  -2.091   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.042  -1.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.974  -2.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.887  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.955  -7.270   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.450  -6.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.518  -8.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.091  -9.489   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.596  -9.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.528  -8.749   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   34                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25   27                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34    3   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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3D PDB for NP0338459 (endo-1,4-beta-Xylanase)
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SMILES for NP0338459 (endo-1,4-beta-Xylanase)
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1
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INCHI for NP0338459 (endo-1,4-beta-Xylanase)
InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2
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Synonyms
ValueSource
endo-1,4-b-XylanaseGenerator
endo-1,4-Β-xylanaseGenerator
1,4-b-D-Xylan xylanohydrolaseHMDB
311-09-1 (Di-chloride)HMDB
BenzoquinoniumHMDB
E.C. 3.2.1.8HMDB
EndoxylanaseHMDB
PentosanaseHMDB
XylanaseHMDB
(2,5-Benzoquinonylenebisiminotrimethylene)bis(benzyldiethylammonium)MeSH
Mytolon chlorideMeSH
Benzoquinonium dichlorideMeSH
Chemical FormulaC34H50N4O2
Average Mass546.7864 Da
Monoisotopic Mass546.39338 Da
IUPAC Namebenzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium
Traditional Namebenzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium
CAS Registry NumberNot Available
SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2
InChI KeyYERABYSOHUZTPQ-UHFFFAOYSA-P
Experimental Spectra
Not Available
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 phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylmethylamines  
Direct ParentPhenylmethylamines  
Alternative Parents
Substituents
  • Benzylamine
    • 

  • P-benzoquinone
    • 

  • Phenylmethylamine
    • 

  • Quinone
    • 

  • Aralkylamine
    • 

  • Tetraalkylammonium salt
    • 

  • Vinylogous amide
    • 

  • Quaternary ammonium salt
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Secondary aliphatic amine
    • 

  • Enamine
    • 

  • Secondary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic salt
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organic cation
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.06ALOGPS
logP-3.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity193.64 m³·mol⁻¹ChemAxon
Polarizability63.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0040436  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020176  
KNApSAcK IDNot Available
Chemspider ID9025  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9394  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available