Mrv0541 02241205462D          

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M  END
> <DATABASE_ID>
T3D3651

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CCC)C(CC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-5-9-10-11-12-13-14-15-16-19-24-34-30(32)28-22-17-18-23-29(28)31(33)35-25-27(21-7-3)26(8-4)20-6-2/h17-18,22-23,26-27H,5-16,19-21,24-25H2,1-4H3

> <INCHI_KEY>
JOHNPRHIYSPRSW-UHFFFAOYSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.7422

> <EXACT_MASS>
488.386560152

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20500538530323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-dodecyl 2-(3-ethyl-2-propylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
11.059382341

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655897855747703

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
146.68900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dodecyl 2-(3-ethyl-2-propylhexyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3651

> <NAME>
Diisoundecyl phthalate

> <CAS>
85507-79-5

> <SYNONYMS>
Diisoundecyl phthalic acid

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

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