Mrv1652304272018532D          

 28 28  0  0  0  0            999 V2000
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   -7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3641

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

> <INCHI_KEY>
MQIUGAXCHLFZKX-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.421799045181814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.18454709333333

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.66379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3641

> <NAME>
Di(n-octyl) phthalate

> <CAS>
117-84-0

> <SYNONYMS>
1,2-Benzenedicarbonic acid, dioctyl ester; 1,2-Benzenedicarboxylic acid 1,2-dioctyl ester; 1,2-Benzenedicarboxylic acid dioctyl ester; Benzenedicarboxylic acid di-n-octyl ester; Bis(n-octyl) phthalate; Di(N-octyl) phthalate; Di(N-octyl) phthalic acid; Dicapryl phthalate; Dinopol nop; Dioctyl 1, 2-benzenedicarboxylate; Dioctyl 1,2-benzenedicarboxylate; Dioctyl o-benzenedicarboxylate; Dioctyl o-phthalate; Dioctyl phthalate; N-octyl phthalate; O-benzenedicarboxylic acid dioctyl ester; Octyl phthalate; Phthalic acid di-n-octyl ester; Phthalic acid dioctyl ester

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

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