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Showing metabocard for 4-Ethylbenzoic acid (HMDB0002097)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:36 UTC
Update Date2023-02-21 17:16:09 UTC
HMDB IDHMDB0002097
Secondary Accession Numbers
  • HMDB02097
Metabolite Identification
Common Name4-Ethylbenzoic acid
Description4-Ethylbenzoic acid, also known as 4-ethylbenzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 4-Ethylbenzoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002097 (4-Ethylbenzoic acid)

  Mrv1652305261923592D          

 11 11  0  0  0  0            999 V2000
   26.8448   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -6.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002097 (4-Ethylbenzoic acid)

HMDB0002097
     RDKit          3D
4-Ethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.0951    0.6619    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.5900    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.3832    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.0672    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.2787    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.0367   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.2596   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.0342   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.7122    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.4123   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.6228   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    1.2583   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    1.3141    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    0.3284    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.8357    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -1.4735    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.2640    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.6305    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.0084    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6115   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.9751   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0002097 (4-Ethylbenzoic acid)

  Mrv1652305261923592D          

 11 11  0  0  0  0            999 V2000
   26.8448   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -3.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -6.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1302   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -6.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8448   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4158   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

> <INCHI_KEY>
ZQVKTHRQIXSMGY-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.132197001728564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylbenzoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.588818778333333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249424669368699

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
42.9564

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0002097 (4-Ethylbenzoic acid)

HMDB0002097
     RDKit          3D
4-Ethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.0951    0.6619    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.5900    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.3832    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.0672    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.2787    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.0367   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.2596   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.0342   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.7122    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.4123   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.6228   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    1.2583   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    1.3141    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    0.3284    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.8357    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -1.4735    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.2640    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.6305    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.0084    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6115   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.9751   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0002097 (4-Ethylbenzoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      50.110  -7.386   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.443  -7.386   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      48.776 -14.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.443 -15.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.776  -8.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.776 -12.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.776  -9.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.443 -12.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.110 -12.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.110 -10.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.443 -10.465   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    3                                                            
CONECT    5    1    2    7                                                  
CONECT    6    3    8    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    6   11                                                       
CONECT    9    6   10                                                       
CONECT   10    7    9                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0002097 (4-Ethylbenzoic acid)

COMPND    HMDB0002097
HETATM    1  C1  UNL     1      -3.095   0.662   0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.267  -0.590   0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.847  -0.383   0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.048   0.067   1.107  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.390   0.279   0.787  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.834   0.037  -0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.246   0.260  -0.826  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.626   0.034  -1.988  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.140   0.712   0.132  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.942  -0.412  -1.436  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.395  -0.623  -1.117  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.759   1.258  -0.514  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.096   1.314   1.247  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.131   0.328   0.153  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.332  -0.836   1.657  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.721  -1.474   0.047  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.294   0.264   2.130  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.099   0.630   1.519  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.463   0.008   0.807  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.273  -0.611  -2.460  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.122  -0.975  -1.835  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   11
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0002097 (4-Ethylbenzoic acid)

CCC1=CC=C(C=C1)C(O)=O
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INCHI for HMDB0002097 (4-Ethylbenzoic acid)

InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-EthylbenzoateGenerator
4-Ethyl-benzoic acidChEMBL, HMDB
4-Ethyl-benzoateGenerator, HMDB
4-Ethyl benzoateHMDB
4-Ethyl benzoic acidHMDB
P-EthylbenzoateHMDB
P-Ethylbenzoic acidHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name4-ethylbenzoic acid
Traditional Name4-ethylbenzoic acid
CAS Registry Number619-64-7
SMILES
CCC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChI KeyZQVKTHRQIXSMGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 113 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.89DA,YZ ET AL. (1992)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022844
KNApSAcK IDNot Available
Chemspider ID11589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6486
PubChem Compound12086
PDB IDNot Available
ChEBI ID262555
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. [PubMed:7466833 ]
  2. Ramos JL, Wasserfallen A, Rose K, Timmis KN: Redesigning metabolic routes: manipulation of TOL plasmid pathway for catabolism of alkylbenzoates. Science. 1987 Jan 30;235(4788):593-6. [PubMed:3468623 ]