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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:25:57 UTC

Update Date

2021-09-26 23:02:58 UTC

HMDB ID

HMDB0251127

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diallyl phthalate

Description

Diallyl phthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a significant number of articles have been published on Diallyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diallyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diallyl phthalate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251127
     RDKit          3D
Diallyl phthalate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.4210    0.6159    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.7972    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.0129    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.7729    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.6974    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.7627    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.5830    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.6668   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.9251   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.1593   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -2.1434   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.8476   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.1822    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.3445    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.1339   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.8927    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.2375   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    0.6741   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -0.2029    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.5323    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    2.6701    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    2.3856    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.7762    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.5109    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.7593   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -4.1820   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.2908   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.1847    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.7633   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.6004    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.5050   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.1982   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 12  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
M  END


  Mrv0541 02241205452D          

 18 18  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -0.7145   -1.2375    0.0000 O   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
    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251127

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

> <INCHI_KEY>
QUDWYFHPNIMBFC-UHFFFAOYSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.2586

> <EXACT_MASS>
246.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.900255327088274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.4426993906666663

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6648177417600465

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.43400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diallylphthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251127
     RDKit          3D
Diallyl phthalate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.4210    0.6159    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.7972    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.0129    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.7729    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.6974    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.7627    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.5830    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.6668   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.9251   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.1593   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -2.1434   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.8476   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.1822    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.3445    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.1339   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.8927    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.2375   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    0.6741   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -0.2029    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.5323    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    2.6701    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    2.3856    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.7762    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.5109    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.7593   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -4.1820   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.2908   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.1847    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.7633   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.6004    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.5050   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.1982   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 12  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0251127
HETATM    1  C1  UNL     1      -5.421   0.616   0.758  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.858   1.797   1.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.392   2.013   0.938  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.809   0.773   0.592  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.400   0.697   0.464  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.817   1.763   0.676  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.821  -0.583   0.109  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.702  -1.667  -0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.271  -2.925  -0.423  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.078  -3.159  -0.585  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.928  -2.143  -0.405  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.508  -0.848  -0.059  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.523   0.182   0.111  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.287   1.345   0.411  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.877  -0.134  -0.071  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.870   0.893   0.100  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.168   0.237  -0.160  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.935   0.674  -1.135  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.757  -0.203   0.508  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.499   0.532   0.822  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.476   2.670   1.259  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.023   2.386   1.925  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.156   2.776   0.146  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.756  -1.511   0.035  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.950  -3.759  -0.572  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.395  -4.182  -0.857  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.005  -2.291  -0.525  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.863   1.185   1.184  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.679   1.763  -0.530  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.497  -0.600   0.443  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.615   1.505  -1.738  1.00  0.00           H  
HETATM   32  H14 UNL     1       6.879   0.198  -1.325  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4   22   23
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   28   29
CONECT   17   18   18   30
CONECT   18   31   32
END

HMDB0251127
     RDKit          3D
Diallyl phthalate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.4210    0.6159    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    1.7972    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.0129    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.7729    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.6974    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.7627    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.5830    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.6668   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.9251   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.1593   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -2.1434   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.8476   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.1822    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.3445    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.1339   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.8927    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.2375   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    0.6741   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -0.2029    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.5323    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    2.6701    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    2.3856    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    2.7762    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.5109    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.7593   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -4.1820   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -2.2908   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.1847    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.7633   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -0.6004    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.5050   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.1982   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 12  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diallyl phthalic acid	Generator

Chemical Formula

C₁₄H₁₄O₄

Average Molecular Weight

246.2586

Monoisotopic Molecular Weight

246.089208936

IUPAC Name

1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate

Traditional Name

diallylphthalate

CAS Registry Number

Not Available

SMILES

C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C

InChI Identifier

InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

InChI Key

QUDWYFHPNIMBFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251127)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	3.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.43 m³·mol⁻¹	ChemAxon
Polarizability	25.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.304	30932474
DeepCCS	[M-H]-	154.946	30932474
DeepCCS	[M-2H]-	188.363	30932474
DeepCCS	[M+Na]+	163.556	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diallyl phthalate	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	2670.9	Standard polar	33892256
Diallyl phthalate	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	1856.3	Standard non polar	33892256
Diallyl phthalate	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	1791.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diallyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7900000000-2bce900aa61e6b486a0d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diallyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0007-9700000000-73c7b6bd21b6576e0f3e	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diallyl phthalate 35V, Positive-QTOF	splash10-000i-0900000000-9e135bfde7e278c20d16	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 10V, Positive-QTOF	splash10-0005-4490000000-5d92af6935fc888b5e7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 20V, Positive-QTOF	splash10-0006-9310000000-53170c1a5770d4c92498	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 40V, Positive-QTOF	splash10-053f-6900000000-3d9ae263fbb692717063	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 10V, Negative-QTOF	splash10-0002-1290000000-073db45979da9f6f62a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 20V, Negative-QTOF	splash10-0a4s-2980000000-f2d975d4cada8f9bf71d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 40V, Negative-QTOF	splash10-0079-6910000000-5f12205a5fd6d069fa6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 10V, Positive-QTOF	splash10-001a-0900000000-52eed8f56fc43ed9c6f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 20V, Positive-QTOF	splash10-0002-0900000000-540f4d72072df121a38c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 40V, Positive-QTOF	splash10-0pb9-1900000000-e0698189879f9749b6b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 10V, Negative-QTOF	splash10-082a-0940000000-4466501a91a0f35303b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 20V, Negative-QTOF	splash10-00dj-0920000000-28bb6abb093791035387	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl phthalate 40V, Negative-QTOF	splash10-00di-2900000000-5a88fc370cbb7fef8af0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8560

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Diallyl phthalate (HMDB0251127)

MOL for HMDB0251127 (Diallyl phthalate)

3D MOL for HMDB0251127 (Diallyl phthalate)

3D SDF for HMDB0251127 (Diallyl phthalate)

3D-SDF for HMDB0251127 (Diallyl phthalate)

PDB for HMDB0251127 (Diallyl phthalate)

3D PDB for HMDB0251127 (Diallyl phthalate)

SMILES for HMDB0251127 (Diallyl phthalate)

INCHI for HMDB0251127 (Diallyl phthalate)

Structure for HMDB0251127 (Diallyl phthalate)

3D Structure for HMDB0251127 (Diallyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra