Mrv0541 02241205462D          

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M  END
> <DATABASE_ID>
T3D3656

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3

> <INCHI_KEY>
YCZJVRCZIPDYHH-UHFFFAOYSA-N

> <FORMULA>
C34H58O4

> <MOLECULAR_WEIGHT>
530.8219

> <EXACT_MASS>
530.433510344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92966132328128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
12.630233743333331

> <ALOGPS_LOGS>
-7.64

> <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>
160.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditridecyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3656

> <NAME>
Ditridecyl phthalate

> <CAS>
119-06-2

> <SYNONYMS>
Bis(tridecyl) phthalate; Di(tridecyl) phthalate; Ditridecyl 1,2-benzenedicarboxylate; Ditridecyl phthalic acid; Jayflex DTDP; Nuoplaz; Nuoplaz DTDP; Staflex DTDP; Truflex DTDP; Undecyl dodecyl phthalate

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

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