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Showing metabocard for Benzenepropanenitrile (HMDB0034236)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:25 UTC
Update Date2023-02-21 17:24:04 UTC
HMDB IDHMDB0034236
Secondary Accession Numbers
  • HMDB34236
Metabolite Identification
Common NameBenzenepropanenitrile
DescriptionBenzenepropanenitrile, also known as 2-phenylethyl cyanide or (2-cyanoethyl)benzene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzenepropanenitrile has been detected, but not quantified in, several different foods, such as herbs and spices, cauliflowers (Brassica oleracea var. botrytis), cabbages (Brassica oleracea var. capitata), broccolis (Brassica oleracea var. italica), and brassicas. This could make benzenepropanenitrile a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzenepropanenitrile.
Structure
Data?1677000244
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034236 (Benzenepropanenitrile)

  Mrv1652304272018582D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  3  0  0  0  0
M  END
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3D MOL for HMDB0034236 (Benzenepropanenitrile)

HMDB0034236
     RDKit          3D
Benzenepropanenitrile
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7231    1.5224    1.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.4990    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.8018    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.6940   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.1953   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.1532   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.6469    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.7730    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -0.5719    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.0457    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -1.2373   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.5137    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.1483   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.7503   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.9061   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    2.7005    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.1563    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.2698    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.1292    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0034236 (Benzenepropanenitrile)

  Mrv1652304272018582D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034236

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

> <INCHI_KEY>
ACRWYXSKEHUQDB-UHFFFAOYSA-N

> <FORMULA>
C9H9N

> <MOLECULAR_WEIGHT>
131.1745

> <EXACT_MASS>
131.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.844501916604175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanenitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1135116369999998

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
40.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylacetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034236 (Benzenepropanenitrile)

HMDB0034236
     RDKit          3D
Benzenepropanenitrile
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7231    1.5224    1.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.4990    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.8018    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.6940   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.1953   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.1532   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.6469    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.7730    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -0.5719    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -1.0457    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -1.2373   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.5137    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.1483   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.7503   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.9061   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    2.7005    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.1563    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.2698    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.1292    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0034236 (Benzenepropanenitrile)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.930   1.334   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3    9                                                       
CONECT    7    4    9                                                       
CONECT    8    4   10                                                       
CONECT    9    5    6    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034236 (Benzenepropanenitrile)

COMPND    HMDB0034236
HETATM    1  N1  UNL     1      -2.723   1.522   1.236  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.523   0.499   0.778  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.281  -0.802   0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.238  -0.694  -0.911  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.055  -0.195  -0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.341   1.153  -0.422  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.552   1.647   0.023  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.535   0.773   0.480  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.244  -0.572   0.466  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.041  -1.046   0.023  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.190  -1.237  -0.290  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.924  -1.514   0.951  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.640  -0.148  -1.790  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.069  -1.750  -1.271  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.373   1.906  -0.763  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.797   2.700   0.042  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.481   1.156   0.828  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.010  -1.270   0.823  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.904  -2.129   0.050  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   19
END
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SMILES for HMDB0034236 (Benzenepropanenitrile)

N#CCCC1=CC=CC=C1
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INCHI for HMDB0034236 (Benzenepropanenitrile)

InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H9N
Average Molecular Weight131.1745
Monoisotopic Molecular Weight131.073499293
IUPAC Name3-phenylpropanenitrile
Traditional Namebenzylacetonitrile
CAS Registry Number645-59-0
SMILES
N#CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChI KeyACRWYXSKEHUQDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-1 °CNot Available
Boiling Point261.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1679 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.72Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012548
KNApSAcK IDC00029809
Chemspider ID12061
KEGG Compound IDNot Available
BioCyc IDCPD-14673
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12581
PDB IDNot Available
ChEBI ID85426
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1058521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .