Mrv1652305271900112D          

 16 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4874

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

> <INCHI_KEY>
DECIPOUIJURFOJ-UHFFFAOYSA-N

> <FORMULA>
C14H19NO

> <MOLECULAR_WEIGHT>
217.3068

> <EXACT_MASS>
217.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.929862704836772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.0028499050000006

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.14515564729768

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
69.67580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4874

> <NAME>
Ethoxyquin

> <CAS>
91-53-2

> <SYNONYMS>
(-)-lobeline; 1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline; 1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline; 2,2, 4-Trimethyl-6-ethoxy-1,2-dihydroquinoline; 2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline; 6-(Ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinoline; 6-Ethoxy-1, 2-dihydro-2,2,4-trimethylquinoline; 6-Ethoxy-1,2-dihydro-2,2,4-trimethyl-Quinoline; 6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9CI, 8CI; 6-Ethoxy-2,2,4-trimethyl-1, 2-dihydroquinoline; 6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline; 6-ETMDQ; Alterungsschutzmittel ec; Antage aw; Antioxidant ec; Antox; Aries antox; Dawe'S nutrigard; EMQ; EQ; Ethoxychin; Ethoxyquine; Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether; Lobeline; Niflex; Niflex D; Nix-scald; Nocrac aw; Nocrack aw; Permanax 103; Polyflex; Quinol ed; Santoflex; Santoflex a; Santoflex aw; Santoquin; Santoquine; Santoquineq; Stop-scald

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Food Toxin; Metabolite; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

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