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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:57:30 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033244

Secondary Accession Numbers

HMDB33244

Metabolite Identification

Common Name

Dibutyl phthalate

Description

Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide.

Structure

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

HMDB0033244
     RDKit          3D
Dibutyl phthalate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.6847    1.9341   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.4830   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.0914   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -0.2811   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.2652   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.5970    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.8720   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.5738    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -0.2372    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.1908    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.4878    4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.8180    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.8745    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.2374    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.4772    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.3733   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.7270   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.8031   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.5972   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.5353   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    2.6447   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    2.4339   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.0136   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.1502   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.4511    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.1369   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.6447   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.4364   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.3316   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.0008    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0687    4.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.4542    5.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0461    3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.7604   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.7006   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.7581   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -1.1604   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.5464   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9529   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    2.5180   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    1.0688   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    1.7216   -2.4349 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

  Mrv1652303202019002D          

 20 20  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033244

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <INCHI_KEY>
DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.3435

> <EXACT_MASS>
278.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.146209124049165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibutyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.627997773333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620186516919

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
77.85579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl-phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033244
     RDKit          3D
Dibutyl phthalate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.6847    1.9341   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.4830   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.0914   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -0.2811   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.2652   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.5970    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.8720   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.5738    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -0.2372    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.1908    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.4878    4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.8180    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.8745    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.2374    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.4772    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.3733   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.7270   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.8031   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.5972   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.5353   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    2.6447   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    2.4339   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.0136   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.1502   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.4511    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.1369   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.6447   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.4364   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.3316   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.0008    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0687    4.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.4542    5.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0461    3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.7604   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.7006   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.7581   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -1.1604   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.5464   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9529   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    2.5180   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    1.0688   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    1.7216   -2.4349 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    5   19                                                       
CONECT   12    6   20                                                       
CONECT   13    9   14   15                                                  
CONECT   14   10   13   16                                                  
CONECT   15   13   17   19                                                  
CONECT   16   14   18   20                                                  
CONECT   17   15                                                            
CONECT   18   16                                                            
CONECT   19   11   15                                                       
CONECT   20   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0033244
HETATM    1  C1  UNL     1       5.685   1.934  -0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.244   1.483  -0.933  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.089   0.091  -1.519  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.633  -0.281  -1.460  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.199  -0.265  -0.098  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.837  -0.597   0.134  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.135  -0.872  -0.851  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.424  -0.574   1.520  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.359  -0.237   2.512  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.051  -0.191   3.849  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.232  -0.488   4.233  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.152  -0.818   3.270  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.871  -0.875   1.897  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.941  -1.237   1.000  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.073  -1.477   1.571  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.974  -1.373  -0.344  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.039  -1.727  -1.163  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.209  -0.803  -1.097  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.798   0.597  -1.512  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.991   1.535  -1.445  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.834   2.645  -1.798  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.901   2.434  -0.000  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.307   1.014  -1.066  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.588   2.150  -1.523  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.854   1.451   0.091  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.468   0.137  -2.546  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.702  -0.645  -0.962  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.022   0.436  -2.046  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.480  -1.332  -1.805  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.380  -0.001   2.205  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.777   0.069   4.600  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.489  -0.454   5.296  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.167  -1.046   3.645  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.404  -2.760  -1.006  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.660  -1.701  -2.226  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.580  -0.758  -0.053  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.042  -1.160  -1.725  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.409   0.546  -2.550  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.969   0.953  -0.875  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.728   2.518  -1.005  1.00  0.00           H  
HETATM   41  H21 UNL     1      -5.802   1.069  -0.827  1.00  0.00           H  
HETATM   42  H22 UNL     1      -5.438   1.722  -2.435  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   34   35
CONECT   18   19   36   37
CONECT   19   20   38   39
CONECT   20   40   41   42
END

HMDB0033244
     RDKit          3D
Dibutyl phthalate
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.6847    1.9341   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.4830   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.0914   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -0.2811   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.2652   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.5970    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.8720   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.5738    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -0.2372    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.1908    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.4878    4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.8180    3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.8745    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -1.2374    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.4772    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.3733   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.7270   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.8031   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.5972   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.5353   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    2.6447   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    2.4339   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.0136   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.1502   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.4511    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.1369   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.6447   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.4364   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.3316   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.0008    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.0687    4.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -0.4542    5.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0461    3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.7604   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.7006   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.7581   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -1.1604   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.5464   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9529   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    2.5180   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022    1.0688   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    1.7216   -2.4349 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid dibutyl ester	ChEBI
Benzene-O-dicarboxylic acid di-N-butyl ester	ChEBI
Benzenedicarboxylic acid dibutyl ester	ChEBI
Butyl phthalate	ChEBI
DBP	ChEBI
Di-N-butyl phthalate	ChEBI
Dibutyl 1,2-benzenedicarboxylate	ChEBI
Dibutyl O-phthalate	ChEBI
Dibutyl-O-phthalate	ChEBI
N-Butyl phthalate	ChEBI
O-Benzenedicarboxylic acid dibutyl ester	ChEBI
Phthalic acid di-N-butyl ester	ChEBI
Phthalic acid dibutyl ester	ChEBI
1,2-Benzenedicarboxylate dibutyl ester	Generator
Benzene-O-dicarboxylate di-N-butyl ester	Generator
Benzenedicarboxylate dibutyl ester	Generator
Butyl phthalic acid	Generator
Di-N-butyl phthalic acid	Generator
Dibutyl 1,2-benzenedicarboxylic acid	Generator
Dibutyl O-phthalic acid	Generator
Dibutyl-O-phthalic acid	Generator
N-Butyl phthalic acid	Generator
O-Benzenedicarboxylate dibutyl ester	Generator
Phthalate di-N-butyl ester	Generator
Phthalate dibutyl ester	Generator
Dibutyl phthalic acid	Generator
Di N butyl phthalate	MeSH
Phthalate, butyl	MeSH
Phthalate, di-N-butyl	MeSH
Phthalate, dibutyl	MeSH
1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester	HMDB
1,2-Benzenedicarboxylic acid, dibutyl ester	HMDB
Araldite 502	HMDB
Benzene-O-dicarboxylic acid, di-N-butyl ester	HMDB
Benzenedicarboxylic acid, dibutyl ester	HMDB
BUFA	HMDB
Celluflex DPB	HMDB
DBP (Ester)	HMDB
Di-N-butyl phthalate (dbup)	HMDB
Di-N-butylester kyseliny ftalove	HMDB
Di-N-butylorthophthalate	HMDB
Dibutyl 1, 2-benzenedicarboxylate	HMDB
Dibutyl ester OF 1,2-benzenedicarboxylic acid	HMDB
Dibutyl phthalated	HMDB
Dibutyl-1,2-benzenedicarboxylate	HMDB
Dibutyl-phthalate	HMDB
Dibutyll phthalate	HMDB
Dibutylphthatlate	HMDB
Elaol	HMDB
Ergoplast FDB	HMDB
Ersoplast fda	HMDB
Genoplast b	HMDB
Hatcol DBP	HMDB
Hexaplas m/b	HMDB
Kodaflex DBP	HMDB
Morflex 240	HMDB
N-Butylphthalate	HMDB
O-Benzenedicarboxylic acid, dibutyl ester	HMDB
ortho-Dibutyl phthalate	HMDB
Phthalic acid, dibutyl ester	HMDB
Polycizer DBP	HMDB
Rapidcelltrade markp	HMDB
RC Plasticizer DBP	HMDB
Staflex DBP	HMDB
Uniflex DBP	HMDB
Unimoll DB	HMDB
Uniplex 150	HMDB
Witcizer 300	HMDB
Dibutylphthalic acid	Generator

Chemical Formula

C₁₆H₂₂O₄

Average Molecular Weight

278.3435

Monoisotopic Molecular Weight

278.151809192

IUPAC Name

1,2-dibutyl benzene-1,2-dicarboxylate

Traditional Name

dibutyl-phthalate

CAS Registry Number

84-74-2

SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

InChI Identifier

InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

InChI Key

DOIRQSBPFJWKBE-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

diester (CHEBI:34687 )
phthalate ester (CHEBI:34687 )
Insect repellents (C14214 )
Phthalates (C14214 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0244288)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Biological role

Metabolite (HMDB: HMDB0244288)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	35 °C	Not Available
Boiling Point	337.00 to 340.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.011 mg/mL at 25 °C	Not Available
LogP	4.50	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.63	ChemAxon
logS	-4.7	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	10	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	32.15 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
DarkChem	[M+H]+	165.946	31661259
DarkChem	[M-H]-	163.186	31661259
DeepCCS	[M+H]+	172.914	30932474
DeepCCS	[M-H]-	170.556	30932474
DeepCCS	[M-2H]-	203.442	30932474
DeepCCS	[M+Na]+	179.007	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	171.2	32859911
AllCCS	[M-H]-	168.4	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibutyl phthalate	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	2828.5	Standard polar	33892256
Dibutyl phthalate	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	1987.3	Standard non polar	33892256
Dibutyl phthalate	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	2031.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate CI-B (Non-derivatized)	splash10-0a6s-0490000000-bb10c8ff49d65e9fbcfd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-1910000000-964b3411de1f914de4da	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-0910000000-97464fdc3b8040ec3d36	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate CI-B (Non-derivatized)	splash10-052b-0960000000-7a12a722da333ebed5e0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-5900000000-bb309d93583ab774d1f9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate CI-B (Non-derivatized)	splash10-0a6s-0490000000-bb10c8ff49d65e9fbcfd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-1910000000-964b3411de1f914de4da	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-0910000000-97464fdc3b8040ec3d36	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate CI-B (Non-derivatized)	splash10-052b-0960000000-7a12a722da333ebed5e0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibutyl phthalate EI-B (Non-derivatized)	splash10-0002-5900000000-bb309d93583ab774d1f9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5190000000-8daed01d42925467217c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibutyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-3900000000-ecab0016129a96c4ece7	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 - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-0590000000-d7fd13586fba8d9bcbb8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-003r-0900000000-26a0280d411587ad0406	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-003r-0900000000-01dec35be5d4cb24d183	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-00b9-1900000000-0a9f876d83f5cdff62be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-6900000000-88c2bba04cf08d8a94e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-9300000000-6e11d76c309a036870da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-24ad78f1c73dbed6290d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-2d5177b1586a4461b278	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , negative-QTOF	splash10-004i-9000000000-4516fb7c10721dc8cedb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-0002-0910000000-7702573da14ce44e4e73	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-0002-0900000000-78eaf490a7fb4d87b419	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-0002-0900000000-5c75cf8111466a2bd813	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-0002-0900000000-a0747aefa385c43d47b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-006t-1900000000-29635db4a2da5e62db7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-00xs-5900000000-02c97dee9727d0badc2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-014i-9200000000-2b0820b30884f0f997a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-014i-9000000000-5d4f80a8a661596a7cc8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-QFT , positive-QTOF	splash10-014i-9000000000-f45a033b5a30528756de	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dibutyl phthalate LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-19ad0b11756e1ca9188a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 10V, Positive-QTOF	splash10-056r-2090000000-80ca0d0b0000ed2e7f82	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 20V, Positive-QTOF	splash10-0a4i-9240000000-62634d519d04aa7360b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 40V, Positive-QTOF	splash10-0a4i-9500000000-7279733c1ed1974ee785	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 10V, Negative-QTOF	splash10-004i-1090000000-5c82ef4822a947c8f20b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 20V, Negative-QTOF	splash10-00fr-2590000000-eadc4a21565f062f1e5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibutyl phthalate 40V, Negative-QTOF	splash10-0600-5910000000-41f7de518636cfc255d9	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13716

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dibutyl_phthalate

METLIN ID

Not Available

PubChem Compound

3026

PDB ID

Not Available

ChEBI ID

34687

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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Gupta VK, Singh LP, Chandra S, Kumar S, Singh R, Sethi B: Anion recognition through amide-based dendritic molecule: a poly(vinyl chloride) based sensor for nitrate ion. Talanta. 2011 Aug 15;85(2):970-4. doi: 10.1016/j.talanta.2011.05.014. Epub 2011 May 12. [PubMed:21726726 ]
Cirillo T, Fasano E, Castaldi E, Montuori P, Amodio Cocchieri R: Children's exposure to Di(2-ethylhexyl)phthalate and dibutylphthalate plasticizers from school meals. J Agric Food Chem. 2011 Oct 12;59(19):10532-8. doi: 10.1021/jf2020446. Epub 2011 Sep 19. [PubMed:21894916 ]
Ito Y, Nakamura T, Yanagiba Y, Ramdhan DH, Yamagishi N, Naito H, Kamijima M, Gonzalez FJ, Nakajima T: Plasticizers May Activate Human Hepatic Peroxisome Proliferator-Activated Receptor alpha Less Than That of a Mouse but May Activate Constitutive Androstane Receptor in Liver. PPAR Res. 2012;2012:201284. doi: 10.1155/2012/201284. Epub 2012 Jun 20. [PubMed:22792086 ]
Simonsson C, Stenfeldt AL, Karlberg AT, Ericson MB, Jonsson CA: The pilosebaceous unit--a phthalate-induced pathway to skin sensitization. Toxicol Appl Pharmacol. 2012 Oct 1;264(1):114-20. doi: 10.1016/j.taap.2012.07.023. Epub 2012 Jul 27. [PubMed:22842015 ]
Petersen JH, Jensen LK: Phthalates and food-contact materials: enforcing the 2008 European Union plastics legislation. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2010 Nov;27(11):1608-16. doi: 10.1080/19440049.2010.501825. [PubMed:20737341 ]
Fishman AI, Noskov AI, Stolov AA: Conformational mobility of small molecules in glass-forming solutions studied by FTIR spectroscopy. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:184-91. doi: 10.1016/j.saa.2012.01.060. Epub 2012 Feb 9. [PubMed:22381789 ]
Tyagi S, Agarwal H, Ikram S: A polyvinylchloride-based cadmium ion-selective electrode using [Mo(2)(OAc)(2)(H(2)-calix[4]arene)] as an electroactive material. Water Sci Technol. 2010;62(11):2510-8. doi: 10.2166/wst.2010.774. [PubMed:21099036 ]
Brucker-Davis F, Wagner-Mahler K, Bornebusch L, Delattre I, Ferrari P, Gal J, Boda-Buccino M, Pacini P, Tommasi C, Azuar P, Bongain A, Fenichel P: Exposure to selected endocrine disruptors and neonatal outcome of 86 healthy boys from Nice area (France). Chemosphere. 2010 Sep;81(2):169-76. doi: 10.1016/j.chemosphere.2010.06.068. [PubMed:20663538 ]
Dobrzynska MM, Tyrkiel EJ, Hernik A, Derezinska E, Goralczyk K, Ludwicki JK: [The effects of di-n-butyl phthalate on the somatic cells of laboratory mice]. Rocz Panstw Zakl Hig. 2010;61(1):13-9. [PubMed:20803895 ]
Carran M, Shaw IC: New Zealand Malayan war veterans' exposure to dibutylphthalate is associated with an increased incidence of cryptorchidism, hypospadias and breast cancer in their children. N Z Med J. 2012 Jul 29;125(1358):52-63. [PubMed:22864157 ]
Singh AK, Singh P: Determination of cerium ion by polymeric membrane and coated graphite electrode based on novel pendant armed macrocycle. Anal Chim Acta. 2010 Aug 24;675(2):170-80. doi: 10.1016/j.aca.2010.07.023. Epub 2010 Jul 21. [PubMed:20800729 ]
van Ravenzwaay B, Coelho-Palermo Cunha G, Strauss V, Wiemer J, Leibold E, Kamp H, Walk T, Mellert W, Looser R, Prokoudine A, Fabian E, Krennrich G, Herold M: The individual and combined metabolite profiles (metabolomics) of dibutylphthalate and di(2-ethylhexyl)phthalate following a 28-day dietary exposure in rats. Toxicol Lett. 2010 Oct 5;198(2):159-70. doi: 10.1016/j.toxlet.2010.06.009. Epub 2010 Jun 23. [PubMed:20600714 ]
Tyagi S, Agarwal H, Ikram S: Potentiometric polymeric membrane electrodes for mercury detection using calixarene ionophores. Water Sci Technol. 2010;61(3):693-704. doi: 10.2166/wst.2010.860. [PubMed:20150706 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dibutyl phthalate (HMDB0033244)

MOL for HMDB0033244 (Dibutyl phthalate)

3D MOL for HMDB0033244 (Dibutyl phthalate)

3D SDF for HMDB0033244 (Dibutyl phthalate)

3D-SDF for HMDB0033244 (Dibutyl phthalate)

PDB for HMDB0033244 (Dibutyl phthalate)

3D PDB for HMDB0033244 (Dibutyl phthalate)

SMILES for HMDB0033244 (Dibutyl phthalate)

INCHI for HMDB0033244 (Dibutyl phthalate)

Structure for HMDB0033244 (Dibutyl phthalate)

3D Structure for HMDB0033244 (Dibutyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra