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Showing metabocard for Diethyl dicarbonate (HMDB0032873)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:23 UTC
Update Date2023-02-21 17:22:43 UTC
HMDB IDHMDB0032873
Secondary Accession Numbers
  • HMDB32873
Metabolite Identification
Common NameDiethyl dicarbonate
DescriptionDiethyl dicarbonate, also known as diethyl oxydiformate or pyrocarbonate d'ethyle, belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Based on a literature review very few articles have been published on Diethyl dicarbonate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032873 (Diethyl dicarbonate)

  Mrv0541 05061306462D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032873 (Diethyl dicarbonate)

HMDB0032873
     RDKit          3D
Diethyl dicarbonate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.6940    0.8609    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.5102    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.4218   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.1119    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.0770    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.0005   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.3181   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.5083    0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.4345   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -0.7488   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.2184    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    1.3599    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -0.0836   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.5088   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.2451    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.4629    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -0.7676   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -1.7702   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -0.3207    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.6843    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.9975   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0032873 (Diethyl dicarbonate)

  Mrv0541 05061306462D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032873

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
FFYPMLJYZAEMQB-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.587864861200405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl dicarbonate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.6396787629999998

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.293201344475944

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
34.82640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl pyrocarbonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032873 (Diethyl dicarbonate)

HMDB0032873
     RDKit          3D
Diethyl dicarbonate
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.6940    0.8609    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.5102    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.4218   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.1119    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.0770    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.0005   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.3181   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.5083    0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.4345   -1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -0.7488   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.2184    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    1.3599    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859   -0.0836   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.5088   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.2451    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.4629    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -0.7676   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -1.7702   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -0.3207    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.6843    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    0.9975   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0032873 (Diethyl dicarbonate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9   11                                                  
CONECT    6    8   10   11                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    5                                                       
CONECT   10    4    6                                                       
CONECT   11    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032873 (Diethyl dicarbonate)

COMPND    HMDB0032873
HETATM    1  C1  UNL     1       4.694   0.861   0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.363   0.510   0.743  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.399   0.422  -0.268  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.091   0.112   0.070  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.827  -0.077   1.279  1.00  0.00           O  
HETATM    6  O3  UNL     1       0.068   0.000  -0.841  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.237  -0.318  -0.419  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.507  -0.508   0.789  1.00  0.00           O  
HETATM    9  O5  UNL     1      -2.279  -0.435  -1.322  1.00  0.00           O  
HETATM   10  C5  UNL     1      -3.579  -0.749  -0.925  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.203   0.218   0.022  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.386   1.360   0.769  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.086  -0.084  -0.344  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.441   1.509  -0.809  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.106   1.245   1.533  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.507  -0.463   1.266  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.204  -0.768  -1.867  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.680  -1.770  -0.505  1.00  0.00           H  
HETATM   19  H8  UNL     1      -5.010  -0.321   0.592  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.514   0.684   0.740  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.756   0.997  -0.579  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   17   18
CONECT   11   19   20   21
END
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SMILES for HMDB0032873 (Diethyl dicarbonate)

CCOC(=O)OC(=O)OCC
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INCHI for HMDB0032873 (Diethyl dicarbonate)

InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H10O5
Average Molecular Weight162.1406
Monoisotopic Molecular Weight162.05282343
IUPAC Namediethyl dicarbonate
Traditional Namediethyl pyrocarbonate
CAS Registry Number1609-47-8
SMILES
CCOC(=O)OC(=O)OCC
InChI Identifier
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
InChI KeyFFYPMLJYZAEMQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point172.00 to 173.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility52250 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.101 (est)The Good Scents Company Information System
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 IDFDB010853
KNApSAcK IDNot Available
Chemspider ID2943
KEGG Compound IDC11592
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3051
PDB IDNot Available
ChEBI ID59051
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1237761
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.. .