Ketcher 07161618542D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.2524   -9.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524  -10.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -8.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185  -10.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -9.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844  -10.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -8.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -7.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -9.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -8.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503  -10.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503  -11.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162  -10.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450   -9.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450  -10.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124  -10.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114   -8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770   -9.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0433   -8.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9089   -9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081  -10.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7753   -8.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 10 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
M  END
> <ID>
CHEBI:132611

> <NAME>
mono(5-carboxy-2-ethylpentyl) phthalate

> <DEFINITION>
A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate.

> <STAR>
3

> <SYNONYM>
phthalic acid, mono(5-carboxy-2-ethylpentyl) ester; MECPP; 2-ethyl-5-carboxypentyl phthalate; 1,2-benzenedicarboxylic acid, mono(5-carboxy-2-ethylpentyl) ester

> <IUPAC_NAME>
2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid

> <FORMULA>
C16H20O6

> <MASS>
308.327

> <MONOISOTOPIC_MASS>
308.12599

> <CHARGE>
0

> <SMILES>
C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O

> <INCHI>
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

> <INCHIKEY>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
40809-41-4

> <CHEMIDPLUS>
40809-41-4

> <PUBMED_CITATION>
26545148; 26581034; 26608625; 26722670; 27187434

$$$$