Mrv0541 02241205452D          

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M  END
> <DATABASE_ID>
T3D3645

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

> <INCHI_KEY>
ZVFDTKUVRCTHQE-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13217477049915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
9.647722616

> <ALOGPS_LOGS>
-7.48

> <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>
132.963

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisodecyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3645

> <NAME>
Diisodecyl phthalate

> <CAS>
26761-40-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-diisodecyl ester; Bis(8-methylnonyl) phthalate; Bis(isodecyl) phthalate; Di(C9-C11) branched alkyl phthalate; Di(I-decyl) phthalate; Di-isodecyl phthalate; Didp (plasticizer); DIIsodecyl phthalate; Diisodecyl phthalic acid; Isodecyl phthalate; Phthalic acid bis(8-methylnonyl) ester; Phthalic acid dIIsodecyl ester; Plasticized DDP

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

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