Mrv0541 02241205462D          

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   -5.9410   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0507   -2.4296    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
  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3649

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

> <INCHI_KEY>
IJFPVINAQGWBRJ-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.536990010357385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.869447955999998

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472725418

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.55899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Diop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3649

> <NAME>
Diisooctyl phthalate

> <CAS>
27554-26-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester; Bis(6-methylheptyl) phthalate; Di-iso-octyl phthalate; Diisocapryl phthalate; Diisooctyl 1,2-benzenedicarboxylate; Diisooctyl phthalic acid; Isooctyl phthalate; Phthalic acid, bis(6-methylheptyl) ester; Phthalic acid, bis(6-methylheptyl)ester; Phthalic acid, dIIsooctyl ester

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

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