Mrv1652303202019002D          

 20 20  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0052

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <INCHI_KEY>
DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.3435

> <EXACT_MASS>
278.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.146209124049165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.627997773333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620186516919

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
77.85579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl-phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0052

> <NAME>
Dibutyl phthalate

> <CAS>
84-74-2

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester; 1,2-Benzenedicarboxylic acid, dibutyl ester; Araldite 502; Benzene-O-dicarboxylic acid di-N-butyl ester; Benzene-O-dicarboxylic acid, di-N-butyl ester; Benzenedicarboxylic acid, dibutyl ester; BUFA; Butyl phthalate; Butylphthalate; Celluflex DPB; DBP (ester); Di N butyl phthalate; Di-N-butyl phthalate; Di-N-butyl phthalate (dbup); Di-N-butylester kyseliny ftalove; Di-N-butylorthophthalate; di-N-butyphthalatel; Dibutyl 1, 2-benzenedicarboxylate; Dibutyl 1,2-benzenedicarboxylate; Dibutyl ester of 1,2-benzenedicarboxylic acid; Dibutyl O-phthalate; Dibutyl phthalated; Dibutyl phthalic acid; Dibutyl-1,2-benzenedicarboxylate; Dibutyl-O-phthalate; Dibutyl-Phthalate; Dibutyll phthalate; Dibutylphthalate; Dibutylphthatlate; Elaol; Ergoplast FDB; Ersoplast fda; Genoplast B; Hatcol DBP; Hexaplas m/b; Kodaflex DBP; Morflex 240; N-Butyl phthalate; N-Butylphthalate; O-Benzenedicarboxylic acid, dibutyl ester; Ortho-dibutyl phthalate; Phthalic acid di-N-butyl ester; Phthalic acid dibutyl ester; Phthalic acid, dibutyl ester; Polycizer DBP; Rapidcelltrade markP; RC plasticizer DBP; Staflex DBP; Uniflex DBP; Unimoll DB; Uniplex 150; Witcizer 300

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

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