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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2014-09-22 19:36:23 UTC

Update Date

2020-10-09 21:09:24 UTC

HMDB ID

HMDB0061748

Secondary Accession Numbers

HMDB61748

Metabolite Identification

Common Name

Mono-(3-carboxypropyl) phthalate

Description

Mono-(3-carboxypropyl) phthalate is also known as mono(3-carboxypropyl) phthalic acid. It is a non-specific metabolite of several phthalates, a metabolite of mono-n-butyl phthalate (MnBP), a secondary metabolite of di-n-butyl phthalate (DnBP), a metabolite of mono-n-octyl phthalate (MnOP), and a secondary metabolite of di-n-octyl phthalate (DnOP). It is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Mono(3-carboxypropyl) phthalate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)

Structure

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

HMDB0061748
     RDKit          3D
Mono-(3-carboxypropyl) phthalate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4775    1.9624    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    0.7339    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.0459    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.1041   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.0899   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.7307   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.8983   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1150   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.2539   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.2728   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.6372   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.1186    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -1.2271    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.1063    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6180    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.0425    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    2.7507    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.7829   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.6087    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.8917   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.7797   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7965    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    0.8574    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.7166   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.0975   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.3775   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -3.1924    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -1.6390    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.7862    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.4476   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
M  END

  Mrv1652305171803342D          

 18 18  0  0  0  0            999 V2000
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9  4  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061748

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

> <FORMULA>
C12H12O6

> <MOLECULAR_WEIGHT>
252.222

> <EXACT_MASS>
252.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28960524890454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-carboxypropoxy)carbonyl]benzoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.6379629376666665

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.941496362321561

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9021478971460275

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956451249922715

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
60.87850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-carboxypropoxy)carbonyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061748
     RDKit          3D
Mono-(3-carboxypropyl) phthalate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4775    1.9624    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    0.7339    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.0459    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.1041   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.0899   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.7307   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.8983   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1150   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.2539   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.2728   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.6372   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.1186    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -1.2271    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.1063    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6180    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.0425    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    2.7507    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.7829   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.6087    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.8917   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.7797   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7965    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    0.8574    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.7166   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.0975   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.3775   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -3.1924    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -1.6390    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.7862    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.4476   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0061748
HETATM    1  O1  UNL     1      -4.477   1.962   1.094  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.562   0.734   0.866  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.262  -0.046   1.773  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.945   0.104  -0.323  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.466  -0.090  -0.003  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.738  -0.731  -1.155  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.393  -0.898  -0.812  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.511   0.115  -0.535  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.041   1.254  -0.617  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.860  -0.273  -0.194  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.178  -1.637  -0.132  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.409  -2.119   0.190  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.412  -1.227   0.473  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.133   0.106   0.421  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.863   0.618   0.090  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.704   2.043   0.063  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.735   2.751   0.360  1.00  0.00           O  
HETATM   18  O6  UNL     1       1.612   2.783  -0.233  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.813  -0.609   2.490  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.362  -0.892  -0.538  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.979   0.780  -1.211  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.360  -0.797   0.862  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.997   0.857   0.252  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.220  -1.717  -1.310  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.831  -0.098  -2.092  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.390  -2.377  -0.355  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.555  -3.192   0.211  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.378  -1.639   0.725  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.952   0.786   0.652  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.676   3.448  -1.013  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   30
END

HMDB0061748
     RDKit          3D
Mono-(3-carboxypropyl) phthalate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4775    1.9624    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    0.7339    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.0459    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.1041   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.0899   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.7307   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.8983   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1150   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.2539   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.2728   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.6372   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -2.1186    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -1.2271    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.1063    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.6180    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.0425    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    2.7507    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.7829   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.6087    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.8917   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.7797   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7965    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    0.8574    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -1.7166   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.0975   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.3775   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -3.1924    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780   -1.6390    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    0.7862    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    3.4476   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
mono-(3-Carboxypropyl) phthalate	ChEBI
mono-3-Carboxypropyl phthalate	ChEBI
mono-(3-Carboxypropyl) phthalic acid	Generator
mono-3-Carboxypropyl phthalic acid	Generator
mono(3-Carboxypropyl) phthalic acid	Generator

Chemical Formula

C₁₂H₁₂O₆

Average Molecular Weight

252.222

Monoisotopic Molecular Weight

252.063388106

IUPAC Name

2-[(3-carboxypropoxy)carbonyl]benzoic acid

Traditional Name

2-[(3-carboxypropoxy)carbonyl]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

InChI Key

IYTPMLIWBZMBSL-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
Benzoic acid
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0061748)

Cellular substructure

Cytoplasm (HMDB: HMDB0061748)
Extracellular (HMDB: HMDB0061748)

Source

Exogenous

Exogenous (HMDB: HMDB0061748)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Mono-(3-carboxypropyl) phthalate Exposure (MarkerDB: MDB00029810)

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	1.34	ALOGPS
logP	1.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.88 m³·mol⁻¹	ChemAxon
Polarizability	24.29 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]+	155.911	31661259
DarkChem	[M-H]-	153.6	31661259
DeepCCS	[M+H]+	152.863	30932474
DeepCCS	[M-H]-	150.505	30932474
DeepCCS	[M-2H]-	184.299	30932474
DeepCCS	[M+Na]+	159.133	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mono-(3-carboxypropyl) phthalate	OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O	3412.7	Standard polar	33892256
Mono-(3-carboxypropyl) phthalate	OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O	1876.3	Standard non polar	33892256
Mono-(3-carboxypropyl) phthalate	OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O	2222.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mono-(3-carboxypropyl) phthalate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCOC(=O)C1=CC=CC=C1C(=O)O	2234.3	Semi standard non polar	33892256
Mono-(3-carboxypropyl) phthalate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)OCCCC(=O)O	2232.6	Semi standard non polar	33892256
Mono-(3-carboxypropyl) phthalate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCOC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C	2239.7	Semi standard non polar	33892256
Mono-(3-carboxypropyl) phthalate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCOC(=O)C1=CC=CC=C1C(=O)O	2461.3	Semi standard non polar	33892256
Mono-(3-carboxypropyl) phthalate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)OCCCC(=O)O	2472.7	Semi standard non polar	33892256
Mono-(3-carboxypropyl) phthalate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCOC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	2676.9	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 - Mono-(3-carboxypropyl) phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-(3-carboxypropyl) phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 10V, Positive-QTOF	splash10-000i-0290000000-8180967b9441e814d1cb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 20V, Positive-QTOF	splash10-000j-5940000000-42d1e72d3ffa304b6e16	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 40V, Positive-QTOF	splash10-0btm-7900000000-4d852e8ab543693f42fc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 10V, Negative-QTOF	splash10-0udi-0190000000-2bb82053f103d5a121de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 20V, Negative-QTOF	splash10-01b9-1940000000-43bd094547161a19c9db	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 40V, Negative-QTOF	splash10-00xr-6900000000-a048bc4224b538d9e844	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 10V, Negative-QTOF	splash10-00di-3900000000-d1b4961670f95e53e51c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 20V, Negative-QTOF	splash10-00b9-6900000000-42a6e67cf6765ac28f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 40V, Negative-QTOF	splash10-004i-9100000000-27f598711a55fce2478d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 10V, Positive-QTOF	splash10-000j-0960000000-937347947be5c435d152	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 20V, Positive-QTOF	splash10-0002-0900000000-f4a333c23ad5527ad6c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-(3-carboxypropyl) phthalate 40V, Positive-QTOF	splash10-0a4i-1900000000-e7cb75e852c819eb8845	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.00131 (0.00115-0.00150) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected and Quantified	0.00261 (0.00225-0.00304) umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	National Health a...	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53435015

PDB ID

Not Available

ChEBI ID

132872

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029810

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Mono-(3-carboxypropyl) phthalate (HMDB0061748)

MOL for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

3D MOL for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

3D SDF for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

3D-SDF for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

PDB for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

3D PDB for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

SMILES for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

INCHI for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

Structure for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

3D Structure for HMDB0061748 (Mono-(3-carboxypropyl) phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra