Mrv0541 02241205452D          

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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3647

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3

> <INCHI_KEY>
ALEROMXYYSQFLX-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99592905880515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(4-methylpentyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.091173296

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562075708831

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.15499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisohexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3647

> <NAME>
Diisohexyl phthalate

> <CAS>
146-50-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid diisohexyl ester; bis(4-methyl-2-pentyl) phthalate; Bis(4-methylpentyl) 1,2-benzenedicarboxylate; Bis(4-methylpentyl) phthalate; Carboxylic ester; DIIsohexyl phthalate; Diisohexyl phthalic acid; Phthalic acid di(4-methylpentyl) ester; Phthalic acid dIIsohexyl 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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