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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:13 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248939

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benactyzine

Description

Benactyzine, also known as amizil or lucidil, 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. Based on a literature review very few articles have been published on Benactyzine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benactyzine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benactyzine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248939
     RDKit          3D
BENACTYZINE
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.8565   -0.6823    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.6961    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.2894    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0257   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    0.8880   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.7156    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.2803    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.3399    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.3120   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.4741   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.3455    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.6322    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3649    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.3138    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -0.2740    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -1.6457    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -2.3613    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.7298    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.6230   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.9231   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.2315   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    1.2306   -3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.0801   -3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.3586   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.6743    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    0.1189    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.4180    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.7382    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.4891    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1605   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0656   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3151   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    1.7658   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.3013   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.9739    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    1.7051   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.5919   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.1866    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.8956    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    1.3917    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    0.3171    3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.1550    3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -3.4270    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.3217    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.7394   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    3.2705   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.4472   -4.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.8527   -3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.4088   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv0541 06251410322D          

 24 25  0  0  0  0            999 V2000
    3.6019   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

> <INCHI_KEY>
IVQOFBKHQCTVQV-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65348549215912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4357015756666662

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053893137562184

> <JCHEM_PKA_STRONGEST_BASIC>
8.958430015210082

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
95.7675

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benactyzine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248939
     RDKit          3D
BENACTYZINE
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.8565   -0.6823    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.6961    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.2894    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0257   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    0.8880   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.7156    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.2803    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.3399    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.3120   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.4741   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.3455    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.6322    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3649    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.3138    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -0.2740    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -1.6457    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -2.3613    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.7298    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.6230   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.9231   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.2315   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    1.2306   -3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.0801   -3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.3586   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.6743    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    0.1189    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.4180    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.7382    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.4891    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1605   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0656   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3151   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    1.7658   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.3013   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.9739    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    1.7051   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.5919   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.1866    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.8956    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    1.3917    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    0.3171    3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.1550    3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -3.4270    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.3217    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.7394   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    3.2705   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.4472   -4.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.8527   -3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.4088   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 25-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-14         0                                  
HETATM    1  C   UNK     0       6.724  -1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.725   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.057  -2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.391  -0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.060  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.369   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.060  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.727  -5.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.829   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.139   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.727  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.393  -4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.059   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.369  -1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.725  -2.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.058  -1.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.393  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.829  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.726  -1.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.059  -2.461   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.391  -1.691   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      14.726  -0.151   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.289  -3.795   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.392  -2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   21                                                       
CONECT    4    2   21                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   17                                                       
CONECT   12    8   17                                                       
CONECT   13    9   18                                                       
CONECT   14   10   18                                                       
CONECT   15   16   21                                                       
CONECT   16   15   24                                                       
CONECT   17   11   12   20                                                  
CONECT   18   13   14   20                                                  
CONECT   19   20   22   24                                                  
CONECT   20   17   18   19   23                                             
CONECT   21    3    4   15                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0248939
HETATM    1  C1  UNL     1       5.856  -0.682   1.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.390  -0.696   1.374  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.107   0.289   0.341  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.661  -0.026  -0.907  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.436   0.888  -2.035  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.770   0.716   0.443  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.709  -0.280   0.083  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.424   0.340   0.267  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.768  -0.312  -0.026  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.652  -1.474  -0.478  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.094   0.345   0.193  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.871   1.632   0.766  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.934  -0.365   1.161  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.638   0.314   2.166  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.422  -0.274   3.098  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.565  -1.646   3.091  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.894  -2.361   2.123  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.090  -1.730   1.170  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.729   0.623  -1.112  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.971   1.923  -1.565  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.543   2.232  -2.756  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.920   1.231  -3.595  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.715  -0.080  -3.220  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.133  -0.359  -2.006  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.332  -1.674   1.628  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.354   0.119   1.182  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.942  -0.418   2.831  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.153  -1.738   1.049  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.760  -0.489   2.261  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.776  -0.160  -0.753  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.315  -1.066  -1.186  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.048   0.315  -2.929  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.814   1.766  -1.855  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.416   1.301  -2.416  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.583   0.974   1.530  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.569   1.705  -0.065  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.724  -0.592  -0.977  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.733  -1.187   0.713  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.984   1.896   0.473  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.536   1.392   2.187  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.934   0.317   3.844  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.177  -2.155   3.817  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.974  -3.427   2.081  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.573  -2.322   0.418  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.680   2.739  -0.914  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.695   3.271  -3.030  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.379   1.447  -4.561  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.019  -0.853  -3.902  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.981  -1.409  -1.739  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    6
CONECT    4    5   30   31
CONECT    5   32   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   19
CONECT   12   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
END

HMDB0248939
     RDKit          3D
BENACTYZINE
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.8565   -0.6823    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -0.6961    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.2894    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0257   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359    0.8880   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.7156    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.2803    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.3399    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.3120   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.4741   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.3455    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.6322    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3649    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.3138    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -0.2740    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -1.6457    3.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -2.3613    2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.7298    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.6230   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.9231   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    2.2315   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    1.2306   -3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.0801   -3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.3586   -2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.6743    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538    0.1189    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.4180    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.7382    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.4891    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.1605   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0656   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3151   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    1.7658   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.3013   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.9739    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    1.7051   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.5919   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.1866    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.8956    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    1.3917    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    0.3171    3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.1550    3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -3.4270    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.3217    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.7394   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    3.2705   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.4472   -4.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.8527   -3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.4088   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amizil	MeSH
Amizyl	MeSH
Lucidil	MeSH
Smith and nephew brand OF benactyzine hydrochloride	MeSH
2-(Diethylamino)ethyl 2-hydroxy-2,2-diphenylacetic acid	Generator

Chemical Formula

C₂₀H₂₅NO₃

Average Molecular Weight

327.4174

Monoisotopic Molecular Weight

327.183443671

IUPAC Name

2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

Traditional Name

benactyzine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

InChI Key

IVQOFBKHQCTVQV-UHFFFAOYSA-N

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
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	3.44	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.77 m³·mol⁻¹	ChemAxon
Polarizability	36.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.385	30932474
DeepCCS	[M-H]-	175.027	30932474
DeepCCS	[M-2H]-	208.366	30932474
DeepCCS	[M+Na]+	184.021	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BENACTYZINE	CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2987.3	Standard polar	33892256
BENACTYZINE	CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2230.6	Standard non polar	33892256
BENACTYZINE	CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2297.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benactyzine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-24148653b7e5bdc45655	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benactyzine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benactyzine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benactyzine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benactyzine , positive-QTOF	splash10-004i-0309000000-31b1e744376b7dab1f25	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benactyzine 35V, Positive-QTOF	splash10-0gb9-1912000000-bff38d81e7d7d9e24bbb	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 10V, Positive-QTOF	splash10-0fb9-2609000000-4a4f4e21b3ffd31b2a0f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 20V, Positive-QTOF	splash10-0udi-3902000000-51811d2f38b94f4ad7aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 40V, Positive-QTOF	splash10-00w9-9810000000-655caab50d24060390e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 10V, Negative-QTOF	splash10-004i-3439000000-5b5ac53b9a01714fec30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 20V, Negative-QTOF	splash10-004i-9434000000-53d0e5a0a4767eda27a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 40V, Negative-QTOF	splash10-004i-9500000000-3c96c1eccc2b3a67265d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 10V, Positive-QTOF	splash10-004i-0009000000-9ba471908141f20252d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 20V, Positive-QTOF	splash10-0400-0963000000-a6edc7f51f1121a7f214	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 40V, Positive-QTOF	splash10-016r-8920000000-7d30281ab6427c0902ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 10V, Negative-QTOF	splash10-003r-0931000000-27e16535e291487b59d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 20V, Negative-QTOF	splash10-003r-0920000000-d5178aab9c9f733d369b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benactyzine 40V, Negative-QTOF	splash10-053r-0900000000-13b255cb4322d5b0a8b6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09023

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benactyzine

METLIN ID

Not Available

PubChem Compound

9330

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benactyzine (HMDB0248939)

MOL for HMDB0248939 (Benactyzine)

3D MOL for HMDB0248939 (Benactyzine)

3D SDF for HMDB0248939 (Benactyzine)

3D-SDF for HMDB0248939 (Benactyzine)

PDB for HMDB0248939 (Benactyzine)

3D PDB for HMDB0248939 (Benactyzine)

SMILES for HMDB0248939 (Benactyzine)

INCHI for HMDB0248939 (Benactyzine)

Structure for HMDB0248939 (Benactyzine)

3D Structure for HMDB0248939 (Benactyzine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra