Mrv1652303202019002D          

 16 16  0  0  0  0            999 V2000
    4.2868    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3638

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=CC=C1C(=O)OCC

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FLKPEMZONWLCSK-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15787946647696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.693815653333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655086586419704

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
59.60580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3638

> <NAME>
Diethyl phthalate

> <CAS>
84-66-2

> <SYNONYMS>
-benzenedicarboxylic acid diethyl ester; 1,2-Benzenedicarboxylic acid 1,2-diethyl ester; 1,2-Benzenedicarboxylic acid di-C4-13-alkyl esters; 1,2-Benzenedicarboxylic acid diethyl ester; 1,2-benzenedicarboxylic acid diethyl ester; 1,2-Diethyl phthalate; Anozol; Benzenedicarboxylic acid diethyl ester; Di-n-ethyl phthalate; Diethyl 1,2-benzenedicarboxylate; Diethyl benzene-1,2-dicarboxylate; Diethyl ester; Diethyl ester of 1,2-Benzenedicarboxylic acid; Diethyl o-phenylenediacetate; Diethyl o-phthalate; Diethyl phthalate (NF); Diethyl phthalic acid; Diethyl-1,2-benzenedicarboxylate; Diethyl-o-phthalate; Diethylphthalate; Ethyl phthalate; Iethylphthalate; Kodaflex dep; Neantine; O-benzenedicarboxylic acid diethyl ester; O-bis(ethoxycarbonyl)benzene; Phthalic acid diethyl ester; Phthalol; Phthalsaeurediaethylester; Placidol e; Solvanol; Unimoll da

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Pesticide; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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