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Showing NP-Card for Benzyl benzoate (NP0044354)

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Record Information
Version2.0
Created at2022-02-14 20:49:10 UTC
Updated at2022-03-10 22:18:24 UTC
NP-MRD IDNP0044354
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzyl benzoate
DescriptionBenzyl Benzoate, also known as benylate or benylic acid, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzyl Benzoate is a drug which is used to kill lice and the mites responsible for the skin condition scabies. Benzyl Benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl Benzoate is a faint, sweet, and almond tasting compound. Outside of the human body, Benzyl Benzoate is found, on average, in the highest concentration within ceylon cinnamons. Benzyl Benzoate has also been detected, but not quantified in, several different foods, such as chinese chestnuts, highbush blueberries, bayberries, horseradish tree, and tinda. This could make benzyl benzoate a potential biomarker for the consumption of these foods. Benzyl benzoate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044354 (Benzyl benzoate)


  Mrv1652309042000362D          

 16 17  0  0  0  0            999 V2000
    0.0001    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for NP0044354 (Benzyl benzoate)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.1536   -1.4320    0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.6005   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.0541   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -0.4340   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.1555   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    0.6056    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.8143    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    0.2560    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -0.5037   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -0.7180   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.1970    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    0.7333   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    1.1256   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    0.5999    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -0.3231    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.7376    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.4983   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.1527   -2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    1.0479    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    1.4254    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    0.4354    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.9480   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -1.3208   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.1493   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.8582   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.9243    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -0.7261    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.4793    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for NP0044354 (Benzyl benzoate)


  Mrv1652309042000362D          

 16 17  0  0  0  0            999 V2000
    0.0001    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.853766005726815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7011958973333328

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900968503924089

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0044354 (Benzyl benzoate)

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PDB for NP0044354 (Benzyl benzoate)
HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.334   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
CONECT    1    4    8                                                       
CONECT    2    8                                                            
CONECT    3    4    6    7                                                  
CONECT    4    1    3                                                       
CONECT    5    8   11   12                                                  
CONECT    6    3    9                                                       
CONECT    7    3   10                                                       
CONECT    8    1    2    5                                                  
CONECT    9    6   13                                                       
CONECT   10    7   13                                                       
CONECT   11    5   14                                                       
CONECT   12    5   15                                                       
CONECT   13    9   10                                                       
CONECT   14   11   16                                                       
CONECT   15   12   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0044354 (Benzyl benzoate)
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SMILES for NP0044354 (Benzyl benzoate)
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1
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INCHI for NP0044354 (Benzyl benzoate)
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
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View in JSmol
Synonyms
ValueSource
BenylateChEBI
BENZOIC ACID phenylmethylesterChEBI
Benzoic acid, benzyl esterChEBI
Benzoic acid, phenylmethyl esterChEBI
Phenylmethyl benzoateChEBI
Benylic acidGenerator
BENZOate phenylmethylesterGenerator
Benzoate, benzyl esterGenerator
Benzoate, phenylmethyl esterGenerator
Phenylmethyl benzoic acidGenerator
Benzyl benzoic acidGenerator
BenzanilHMDB
NovoscabinHMDB
BenzemulHMDB
Benzylbenzoaat smeersel fnaHMDB
AcarosanHMDB
AnsarHMDB
AcarilHMDB
AntiscabiosumHMDB
AscabiolHMDB
Chemical FormulaC14H12O2
Average Mass212.2439 Da
Monoisotopic Mass212.08373 Da
IUPAC Namebenzyl benzoate
Traditional Namebenzyl benzoate
CAS Registry Number120-51-4
SMILES
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI KeySESFRYSPDFLNCH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
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Aloysia triphyllaFooDB
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Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Aniba affinisLOTUS Database
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anthriscus cerefoliumFooDB
Antidesma laciniatumLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artemisia ludovicianaLOTUS Database
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Baeckea frutescens-
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Borago officinalisFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Cananga odorataPlant
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Ceratonia siliquaFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum parthenoxylonLOTUS Database
Cinnamomum verumFooDB
CirsiumFooDB
Cistus creticusPlant
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cryptomeria japonicaLOTUS Database
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Cynomorium songaricumLOTUS Database
Daphne odoraLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Desmos chinensisLOTUS Database
Dianthus caryophyllusPlant
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaPlant
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Gerbera ambiguaLOTUS Database
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hamamelis virginianaLOTUS Database
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Helichrysum stoechasLOTUS Database
Hesperis matronalisPlant
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Hypericum corisLOTUS Database
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
Isotachis japonicaLOTUS Database
Jasminum grandiflorumPlant
Jasminum multiflorumPlant
Jasminum sppPlant
Jasminum spp.Plant
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Juniperus chinensisLOTUS Database
Kaempferia rotundaLOTUS Database
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Lonicera japonicaLOTUS Database
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mandragora autumnalisPlant
Mandragora officinarumLOTUS Database
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaFooDB
Melissa officinalis L.FooDB
Melodorum fruticosumLOTUS Database
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Murraya exoticaPlant
Murraya paniculataPlant
Musa acuminataFooDB
Musa x paradisiacaFooDB
MyricaFooDB
Myristica fragransFooDB
Narcissus tazettaLOTUS Database
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
Nicotiana alataPlant
Nicotiana bonariensisPlant
Nicotiana cavicolaPlant
Nicotiana langsdorffiiPlant
Nuphar luteaFooDB
Ocimum basilicumFooDB
Oenothera biennisFooDB
Olea europaeaFooDB
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Pachyrhizus erosusFooDB
Paeonia lactifloraLOTUS Database
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petiveria alliaceaPlant
Petroselinum crispumFooDB
Petunia axillarisLOTUS Database
Phagnalon sordidumPlant
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Pinus mugo subsp. MugoPlant
Piper cubebaLOTUS Database
Piper kadsuraLOTUS Database
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Pleurotus ostreatusFooDB
Plumeria obtusaLOTUS Database
Plumeria rubraLOTUS Database
Polygala senegaLOTUS Database
Polygonum alpinumFooDB
Populus tremulaLOTUS Database
Populus tremuloidesLOTUS Database
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus aviumFooDB
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus tomentosaFooDB
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Punica granatumFooDB
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rheum rhabarbarumFooDB
Rhodiola roseaPlant
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Sagittaria latifoliaFooDB
Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Senegalia berlandieriLOTUS Database
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Silene latifoliaPlant
Sinapis albaFooDB
SisymbriumFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum stuckertiiLOTUS Database
Solanum tuberosumFooDB
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Spondias mombinLOTUS Database
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
Tephrosia toxicariaPlant
Tetragonia tetragonioidesFooDB
ThelespermaFooDB
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tilia tomentosaLOTUS Database
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
Ursinia speciosaLOTUS Database
Uvaria acuminataLOTUS Database
Uvaria angolensisLOTUS Database
Uvaria chamaeLOTUS Database
Uvaria dulcisLOTUS Database
Uvaria ferrugineaLOTUS Database
Uvaria grandifloraLOTUS Database
Uvaria kirkiiLOTUS Database
Uvaria rufaLOTUS Database
Uvaria scheffleriLOTUS Database
Uvaria versicolorLOTUS Database
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Valeriana officinalisLOTUS Database
Valerianella locustaFooDB
VanillaFooDB
Verbena officinalisFooDB
Viburnum eduleFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acid esters  
Alternative Parents
Substituents
  • Benzyloxycarbonyl
    • 

  • Benzoate ester
    • 

  • Benzoyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.43ALOGPS
logP3.7ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.7 m³·mol⁻¹ChemAxon
Polarizability22.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0014814  
DrugBank IDDB00676  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012844  
KNApSAcK IDC00019221  
Chemspider ID13856959  
KEGG Compound IDC12537  
BioCyc IDCPD-6443  
BiGG IDNot Available
Wikipedia LinkBenzyl_Benzoate  
METLIN IDNot Available
PubChem Compound2345  
PDB IDBZM  
ChEBI ID41237  
Good Scents IDNot Available
References
General References
  1. Kim HK, Yun YK, Ahn YJ: Fumigant toxicity of cassia bark and cassia and cinnamon oil compounds to Dermatophagoides farinae and Dermatophagoides pteronyssinus (Acari: Pyroglyphidae). Exp Appl Acarol. 2008 Jan;44(1):1-9. doi: 10.1007/s10493-008-9129-y. Epub 2008 Feb 5. [PubMed:18247142  ] 
  2. Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. doi: 10.1046/j.1472-8206.2003.00173.x. [PubMed:12667233  ] 
  3. Bachewar NP, Thawani VR, Mali SN, Gharpure KJ, Shingade VP, Dakhale GN: Comparison of safety, efficacy, and cost effectiveness of benzyl benzoate, permethrin, and ivermectin in patients of scabies. Indian J Pharmacol. 2009 Feb;41(1):9-14. doi: 10.4103/0253-7613.48882. [PubMed:20177574  ] 
  4. Jeon JH, Lee CH, Lee HS: Food protective effect of geraniol and its congeners against stored food mites. J Food Prot. 2009 Jul;72(7):1468-71. doi: 10.4315/0362-028x-72.7.1468. [PubMed:19681271  ] 
  5. Rokade K, Mali G: Biodegradation of benzyl benzoate by Pseudomonas desmolyticum NCIM 2112. World J Microbiol Biotechnol. 2014 Mar;30(3):827-33. doi: 10.1007/s11274-013-1484-0. Epub 2013 Oct 22. [PubMed:24146308  ]