Mrv1652305271900042D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3980

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3980

> <NAME>
Butylparaben

> <CAS>
94-26-8

> <SYNONYMS>
4-(Butoxycarbonyl)phenol; 4-Hydroxybenzoic acid butyl ester; 4-Hydroxybenzoic acid, butyl ester; Aseptoform butyl; Benzoic acid, 4-hydroxy-, butyl ester; Benzoic acid, p-hydroxy-, butyl ester; Butoben; Butyl //p//-hydroxybenzoate; Butyl 4-hydroxybenzoate; Butyl butex; Butyl chemosept; Butyl p-hydroxybenzoate; Butyl par asept; Butyl paraben; Butyl parahydroxybenzoate; Butyl parahydroxybenzoate (JP15); Butyl parasept; Butyl tegosept; Butyl-p-hydroxybenzoate; Butyl-parasept; Butylparaben (NF); FEMA 2203; Lexgard b; N-Butyl 4-hydroxybenzoate; N-Butyl hydroxybenzoate; N-Butyl p-hydroxybenzoate; N-Butyl paraben; N-Butyl parahydroxybenzoate; N-Butyl-4-hydroxybenzoate; N-Butyl-p-hydroxybenzoate; N-Butyl-paraben; Nipabutyl; P-Hydroxy butyl benzoate; P-Hydroxybenzoic acid butyl ester; P-Hydroxybenzoic acid N-butyl ester; P-Hydroxybenzoic acid, butyl ester; P-Hydroxybenzoic butyl ester; Parasept; Preserval b; Solbrol b; SPF; Tegosept B; Tegosept butyl

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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