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Showing metabocard for 1,4-Dimethoxybenzene (HMDB0029671)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:56 UTC
Update Date2023-02-21 17:19:00 UTC
HMDB IDHMDB0029671
Secondary Accession Numbers
  • HMDB29671
Metabolite Identification
Common Name1,4-Dimethoxybenzene
Description1,4-Dimethoxybenzene belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1,4-Dimethoxybenzene is a sweet, bitter, and fennel tasting compound. 1,4-Dimethoxybenzene is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 1,4-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,4-Dimethoxybenzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029671 (1,4-Dimethoxybenzene)

  Mrv1652304272018462D          

 10 10  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    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
   -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
   -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
    0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029671 (1,4-Dimethoxybenzene)

HMDB0029671
     RDKit          3D
1,4-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6012    0.1499    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.8221    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.6443    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    0.5885    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.6996    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.3908   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.2503   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.9692    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6285   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.7321   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.3729    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.6464   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.9277    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    1.4141    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.6837    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7495    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6802   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.5105    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -2.4633   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.7149   -0.4931 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  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0029671 (1,4-Dimethoxybenzene)

  Mrv1652304272018462D          

 10 10  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    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
   -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
   -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
    0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029671

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
OHBQPCCCRFSCAX-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.83439491702344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethoxybenzene

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509939179237655

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029671 (1,4-Dimethoxybenzene)

HMDB0029671
     RDKit          3D
1,4-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6012    0.1499    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.8221    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.6443    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    0.5885    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.6996    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.3908   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.2503   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.9692    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6285   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.7321   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.3729    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.6464   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.9277    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    1.4141    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.6837    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7495    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6802   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.5105    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -2.4633   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.7149   -0.4931 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  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0029671 (1,4-Dimethoxybenzene)

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       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   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      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029671 (1,4-Dimethoxybenzene)

COMPND    HMDB0029671
HETATM    1  C1  UNL     1      -3.601   0.150   0.337  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.651  -0.822   0.054  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.290  -0.644   0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.735   0.589   0.302  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.640   0.700   0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.435  -0.391  -0.043  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.832  -0.250  -0.077  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.462   0.969   0.188  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.891  -1.629  -0.317  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.485  -1.732  -0.275  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.484  -0.373   0.808  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.020   0.646  -0.573  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.301   0.928   1.037  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.385   1.414   0.535  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.067   1.684   0.480  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.547   0.749   0.366  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.401   1.680  -0.683  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.038   1.511   1.062  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.541  -2.463  -0.552  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.902  -2.715  -0.493  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    9
CONECT    7    8
CONECT    8   16   17   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0029671 (1,4-Dimethoxybenzene)

COC1=CC=C(OC)C=C1
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INCHI for HMDB0029671 (1,4-Dimethoxybenzene)

InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,4-dimethoxybenzene
Traditional Name1,4-dimethoxybenzene
CAS Registry Number150-78-7
SMILES
COC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
InChI KeyOHBQPCCCRFSCAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55 - 56 °CNot Available
Boiling Point210.00 to 213.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1543 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.04Not 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 IDFDB000855
KNApSAcK IDC00036386
Chemspider ID21105878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,4-Dimethoxybenzene
METLIN IDNot Available
PubChem Compound9016
PDB IDNot Available
ChEBI ID1167379
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004451
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.. .