Mrv0541 02241205462D          

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M  END
> <DATABASE_ID>
T3D3658

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3

> <INCHI_KEY>
LVAGMBHLXLZJKZ-UHFFFAOYSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.6093

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.176191174227405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-decyl 2-octyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
9.073684423333331

> <ALOGPS_LOGS>
-7.18

> <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>
123.8658

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-octyl N-decyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3658

> <NAME>
n-Octyl n-decyl phthalate

> <CAS>
119-07-3

> <SYNONYMS>
Bis(2-ethylhexyl)phthalate; Decyl Octyl 1,2-benzenedicarboxylate; Dioctyl phthalate; N-decyl n-octyl phthalate; N-Octyl N-decyl phthalate; N-octyl n-decyl phthalate; N-Octyl N-decyl phthalic acid; N-octyl-n-decyl phthalate; Octyl decyl phthalate

> <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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