Mrv0541 02241205452D          

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    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3639

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3

> <INCHI_KEY>
BHKLONWXRPJNAE-UHFFFAOYSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.3808

> <EXACT_MASS>
304.167459256

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1549093232763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl 2-cyclohexyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.103369290333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.659400233960622

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
84.99640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylcyclohexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3639

> <NAME>
Butyl cyclohexyl phthalate

> <CAS>
84-64-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1-butyl 2-cyclohexyl ester; 1,2-Benzenedicarboxylic acid butyl cyclohexyl ester; 1-Butyl 2-cyclohexyl phthalate; Butyl cyclohexyl phthalic acid; Cyclohexyl butyl phthalate; Elastex 50B; Phthalic acid, butyl cyclohexyl ester (8CI)

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

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