Mrv0541 02241205462D          

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M  END
> <DATABASE_ID>
T3D3653

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

> <INCHI_KEY>
KCXZNSGUUQJJTR-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50954903383209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
6.406272433333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472711164

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-hexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3653

> <NAME>
Di-n-hexyl phthalate

> <CAS>
84-75-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-dihexyl ester; 1,2-Benzenedioic acid dihexyl ester; 1,2-Hexyl phthalate; Bis(n-hexyl) phthalate; Di(n-hexyl)phthalate; Di-N-hexyl phthalate; Di-N-hexyl phthalic acid; Di-n-hexylphthalate; Dihexyl 1,2-benzenedicarboxylate; Dihexyl phthalate; N-dihexyl phthalate; Phthalic acid dihexyl 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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