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Showing metabocard for 1,2-Diethylbenzene (HMDB0244072)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:56 UTC
Update Date2021-09-26 22:51:33 UTC
HMDB IDHMDB0244072
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Diethylbenzene
Description1,2-Diethylbenzene 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. Based on a literature review very few articles have been published on 1,2-Diethylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-diethylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Diethylbenzene 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244072 (1,2-Diethylbenzene)

  Mrv1652306222023172D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244072 (1,2-Diethylbenzene)

HMDB0244072
     RDKit          3D
1,2-Diethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0429   -1.2527   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.0223    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.2666    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.4080    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    2.6319    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.7197    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    1.5980   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.3600   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.8200   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -1.6592    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.9211   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.3319   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.6113   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.8911    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.0128    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.3419    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    3.5154    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    3.6643    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.6140   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.5028   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.4765   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.4612    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -2.7270    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -1.4299    1.2273 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
  8  9  1  0
  9 10  1  0
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0244072 (1,2-Diethylbenzene)

  Mrv1652306222023172D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244072

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
KVNYFPKFSJIPBJ-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.757822383404914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-diethylbenzene

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.8892259246666665

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-diethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244072 (1,2-Diethylbenzene)

HMDB0244072
     RDKit          3D
1,2-Diethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0429   -1.2527   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.0223    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.2666    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.4080    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    2.6319    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.7197    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    1.5980   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    0.3600   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.8200   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -1.6592    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.9211   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.3319   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.6113   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.8911    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.0128    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.3419    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    3.5154    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    3.6643    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.6140   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.5028   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.4765   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.4612    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -2.7270    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -1.4299    1.2273 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
  8  9  1  0
  9 10  1  0
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0244072 (1,2-Diethylbenzene)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    3    7   10                                                  
CONECT   10    4    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0244072 (1,2-Diethylbenzene)

COMPND    HMDB0244072
HETATM    1  C1  UNL     1      -2.043  -1.253  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.310  -1.022   0.496  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.600   0.267   0.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.160   1.408   0.977  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.533   2.632   0.876  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.669   2.720   0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.245   1.598  -0.361  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.591   0.360  -0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.229  -0.820  -0.817  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.950  -1.659   0.215  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.115  -0.921  -0.743  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.019  -2.332  -1.053  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.591  -0.611  -1.599  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.646  -1.891   0.666  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.051  -1.013   1.322  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.098   1.342   1.502  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.991   3.515   1.325  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.175   3.664   0.115  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.185   1.614  -0.895  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.021  -0.503  -1.559  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.577  -1.476  -1.432  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.061  -1.461   0.185  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.829  -2.727   0.005  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.625  -1.430   1.227  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0244072 (1,2-Diethylbenzene)

CCC1=CC=CC=C1CC
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INCHI for HMDB0244072 (1,2-Diethylbenzene)

InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.222
Monoisotopic Molecular Weight134.109550451
IUPAC Name1,2-diethylbenzene
Traditional NameO-diethylbenzene
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=C1CC
InChI Identifier
InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
InChI KeyKVNYFPKFSJIPBJ-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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.55ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability16.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8335
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8657
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]