Marvin  04200615362D          

 16 16  0  0  0  0            999 V2000
   -0.5000    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    2.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:34698

> <NAME>
diethyl phthalate

> <DEFINITION>
The diethyl ester of benzene-1,2-dicarboxylic acid.

> <STAR>
3

> <SYNONYM>
Phthalsaeurediaethylester; Phthalic acid diethyl ester; o-Bis(ethoxycarbonyl)benzene; o-Benzenedicarboxylic acid diethyl ester; o-Benzenedicarboxylic acid diethyl ester; Ethyl phthalate; Diethyl phthalate; Diethyl o-phthalate; diethyl benzene-1,2-dicarboxylate; Diethyl 1,2-benzenedicarboxylate; DEP; 1,2-Diethyl phthalate; 1,2-Benzenedicarboxylic acid diethyl ester

> <IUPAC_NAME>
diethyl benzene-1,2-dicarboxylate

> <FORMULA>
C12H14O4

> <MASS>
222.23716

> <MONOISOTOPIC_MASS>
222.08921

> <CHARGE>
0

> <SMILES>
CCOC(=O)c1ccccc1C(=O)OCC

> <INCHI>
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

> <INCHIKEY>
FLKPEMZONWLCSK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1912500

> <CAS_REGISTRY_NUMBER>
84-66-2

> <GMELIN_REGISTRY_NUMBER>
261704

> <REAXYS_REGISTRY_NUMBER>
1912500

> <CHEMIDPLUS>
84-66-2

> <KEGG_COMPOUND_ACCESSION>
C14175

> <KEGG_DRUG_ACCESSION>
D03804

> <NIST_CHEMISTRY_WEBBOOK>
84-66-2

> <WIKIPEDIA_ACCESSION>
Diethyl_phthalate

> <PUBMED_CITATION>
16784196; 19840837; 23880707; 24418706; 26004250; 26730679; 27639077; 28577407; 28580013

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