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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:29:25 UTC

Update Date

2021-09-26 22:51:59 UTC

HMDB ID

HMDB0244325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Monoisononyl phthalate

Description

monoisononyl phthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. monoisononyl phthalate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on monoisononyl phthalate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Monoisononyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monoisononyl 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

HMDB0244325
     RDKit          3D
Monoisononyl phthalate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.6915   -1.1459    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -0.2071    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.1944    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.5611    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.5606    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.9201    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.9375   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.4143   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.3577   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.0037   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.7950   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.8289   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.2754   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.9413   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.4785   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -0.8208    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    0.3684    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.9367    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.2014    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.8811    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    2.7748    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.2074    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.0951    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.9604   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.2674    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    1.8894    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    1.3092   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.4808    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.1765    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.5507    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4045   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.3388   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.1990    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -1.9333    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.6955   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.2816   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.1868   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.6768   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.3350   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.3859   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.4526   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -2.4381   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378   -1.2631    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.8965    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    2.2621    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
M  END

  Mrv1572003201609352D          

 21 21  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244325

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)

> <INCHI_KEY>
RNCMBSSLYOAVRT-UHFFFAOYSA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05098482648388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.023498459000001

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0847271876274767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956425522696283

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
82.1657

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244325
     RDKit          3D
Monoisononyl phthalate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.6915   -1.1459    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -0.2071    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.1944    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.5611    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.5606    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.9201    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.9375   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.4143   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.3577   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.0037   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.7950   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.8289   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.2754   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.9413   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.4785   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -0.8208    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    0.3684    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.9367    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.2014    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.8811    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    2.7748    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.2074    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.0951    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.9604   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.2674    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    1.8894    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    1.3092   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.4808    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.1765    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.5507    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4045   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.3388   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.1990    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -1.9333    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.6955   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.2816   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.1868   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.6768   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.3350   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.3859   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.4526   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -2.4381   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378   -1.2631    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.8965    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    2.2621    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 20-MAR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-16         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0244325
HETATM    1  C1  UNL     1       5.692  -1.146   0.089  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.115  -0.207   1.097  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.239   1.194   0.573  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.722  -0.561   1.518  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.753  -0.561   0.342  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.369  -0.920   0.807  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.422  -0.938  -0.354  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.356   0.414  -1.009  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.636   0.358  -2.169  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.898  -0.004  -1.679  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.612   0.795  -0.761  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.023   1.829  -0.445  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.894   0.275  -0.352  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.362  -0.941  -0.854  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.566  -1.479  -0.500  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.376  -0.821   0.384  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.941   0.368   0.888  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.699   0.937   0.533  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.359   2.201   1.138  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.357   2.881   0.992  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.296   2.775   2.043  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.431  -2.207   0.358  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.798  -1.095   0.081  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.313  -0.960  -0.935  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.752  -0.267   2.011  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.704   1.889   1.260  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.951   1.309  -0.475  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.318   1.481   0.646  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.344   0.177   2.253  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.722  -1.551   1.997  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.776   0.404  -0.188  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.078  -1.339  -0.379  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.992  -0.199   1.578  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.400  -1.933   1.297  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.751  -1.696  -1.113  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.599  -1.282  -0.037  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.133   1.187  -0.267  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.335   0.677  -1.493  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.657   1.335  -2.710  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.274  -0.386  -2.872  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.700  -1.453  -1.560  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.837  -2.438  -0.953  1.00  0.00           H  
HETATM   43  H22 UNL     1      -7.338  -1.263   0.658  1.00  0.00           H  
HETATM   44  H23 UNL     1      -6.596   0.896   1.601  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.444   2.262   2.912  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4   25
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   45
END

HMDB0244325
     RDKit          3D
Monoisononyl phthalate
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.6915   -1.1459    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -0.2071    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.1944    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.5611    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.5606    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.9201    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.9375   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.4143   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.3577   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.0037   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.7950   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.8289   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.2754   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.9413   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.4785   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764   -0.8208    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414    0.3684    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    0.9367    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.2014    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.8811    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    2.7748    2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.2074    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -1.0951    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.9604   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.2674    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    1.8894    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    1.3092   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    1.4808    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.1765    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.5507    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4045   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.3388   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.1990    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -1.9333    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.6955   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.2816   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.1868   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.6768   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.3350   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.3859   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.4526   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -2.4381   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378   -1.2631    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960    0.8965    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    2.2621    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid mono-7-methyloctyl ester	ChEBI
1,2-Benzenedicarboxylic acid monoisononyl ester	ChEBI
1,2-Benzenedicarboxylic acid, 1-(7-methyloctyl) ester	ChEBI
1-(7-Methyloctyl) 1,2-benzenedicarboxylate	ChEBI
mono-7-Methyloctyl phthalate	ChEBI
Phthalic acid mono-7-methyloctyl ester	ChEBI
Phthalic acid monoisononyl ester	ChEBI
1,2-Benzenedicarboxylate mono-7-methyloctyl ester	Generator
1,2-Benzenedicarboxylate monoisononyl ester	Generator
1,2-Benzenedicarboxylate, 1-(7-methyloctyl) ester	Generator
1-(7-Methyloctyl) 1,2-benzenedicarboxylic acid	Generator
mono-7-Methyloctyl phthalic acid	Generator
Phthalate mono-7-methyloctyl ester	Generator
Phthalate monoisononyl ester	Generator
Monoisononyl phthalic acid	Generator
Monoisononyl phthalate	MeSH
Monoisononylphthalate	MeSH

Chemical Formula

C₁₇H₂₄O₄

Average Molecular Weight

292.375

Monoisotopic Molecular Weight

292.167459253

IUPAC Name

2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid

Traditional Name

2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)

InChI Key

RNCMBSSLYOAVRT-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
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)

Source

Exogenous

Exogenous (PMID: 31557052)

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	4.61	ALOGPS
logP	5.02	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.17 m³·mol⁻¹	ChemAxon
Polarizability	33.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	173.655	30932474
DeepCCS	[M-H]-	171.297	30932474
DeepCCS	[M-2H]-	204.182	30932474
DeepCCS	[M+Na]+	179.748	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	167.9	32859911
AllCCS	[M+NH4]+	173.8	32859911
AllCCS	[M+Na]+	174.6	32859911
AllCCS	[M-H]-	173.3	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	174.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monoisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(O)=O	3306.2	Standard polar	33892256
Monoisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(O)=O	2104.3	Standard non polar	33892256
Monoisononyl phthalate	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(O)=O	2305.6	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 - Monoisononyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4900000000-e54fb4f621e76ad5212c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoisononyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoisononyl phthalate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoisononyl phthalate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Monoisononyl phthalate 10V, Positive-QTOF	splash10-004m-0390000000-b06b3c2489f1ac42a99b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 20V, Positive-QTOF	splash10-004j-4940000000-55083de469aa7dfd7fa3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 40V, Positive-QTOF	splash10-0a4i-9600000000-cf0a112848e5bbe7caf1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 10V, Negative-QTOF	splash10-0006-0290000000-a86b1c23e3c40b64402a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 20V, Negative-QTOF	splash10-01ba-1950000000-08775fe89a29f0eb31a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 40V, Negative-QTOF	splash10-0100-3900000000-86e7f2f65c6b804e8051	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 10V, Positive-QTOF	splash10-0005-0990000000-1a19dc447dd8eb3ebf9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 20V, Positive-QTOF	splash10-0002-1920000000-aae765769dee654f70dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 40V, Positive-QTOF	splash10-0a4i-3900000000-4940ce7bb8247a339ff2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 10V, Negative-QTOF	splash10-0006-0290000000-7e66082a21f5c26c92d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 20V, Negative-QTOF	splash10-00fr-5920000000-cb8c39df8dbca0d255b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoisononyl phthalate 40V, Negative-QTOF	splash10-004i-9400000000-ba7a855129955fae1bbc	2021-10-12	Wishart Lab	View Spectrum

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

99110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132593

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 Monoisononyl phthalate (HMDB0244325)

MOL for HMDB0244325 (Monoisononyl phthalate)

3D MOL for HMDB0244325 (Monoisononyl phthalate)

3D SDF for HMDB0244325 (Monoisononyl phthalate)

3D-SDF for HMDB0244325 (Monoisononyl phthalate)

PDB for HMDB0244325 (Monoisononyl phthalate)

3D PDB for HMDB0244325 (Monoisononyl phthalate)

SMILES for HMDB0244325 (Monoisononyl phthalate)

INCHI for HMDB0244325 (Monoisononyl phthalate)

Structure for HMDB0244325 (Monoisononyl phthalate)

3D Structure for HMDB0244325 (Monoisononyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra