Mrv0541 02241205462D          

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M  END
> <DATABASE_ID>
T3D3650

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3

> <INCHI_KEY>
BCSGAWBQJHXXSE-UHFFFAOYSA-N

> <FORMULA>
C34H58O4

> <MOLECULAR_WEIGHT>
530.8219

> <EXACT_MASS>
530.433510344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58777228594414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(11-methyldodecyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
12.315134605999999

> <ALOGPS_LOGS>
-7.77

> <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>
160.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(11-methyldodecyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3650

> <NAME>
Diisotridecyl phthalate

> <CAS>
68515-47-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid diisotridecyl ester; DIIsononyl hydrogen phosphate; DIIsotridecyl phthalate; Diisotridecyl phthalic acid; Ergoplast FTD; Phthalic acid dIIsotridecyl 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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