Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3978

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <INCHI_KEY>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230764877168575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0299654129999998

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500251683958489

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06439964678776

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3978

> <NAME>
Ethylparaben

> <CAS>
120-47-8

> <SYNONYMS>
4-(Ethoxycarbonyl)phenol; 4-Carbethoxyphenol; 4-Hydroxybenzoic acid ethyl ester; Aseptin a; Easeptol; Ethyl 4-hydroxybenzoate; Ethyl butex; Ethyl chemosept; Ethyl p-hydroxybenzoate; Ethyl p-oxybenzoate; Ethyl para-hydroxybenzoate; Ethyl parahydroxybenzoate; Ethyl parasept; Ethyl-4-hydroxybenzoate; Ethyl-p-hydroxybenzoate; Ethylparaben, INN, USAN; Keloform; Mekkings E; Mycocten; Napagin a; Nipagin A; Nipazin a; P-Carbethoxyphenol; P-Hydroxybenzoate ethyl ester; P-Hydroxybenzoic acid ethyl ester; P-Hydroxybenzoic ethyl ester; Para-hydroxybenzoic acid ethyl ester; Sobrol a; Solbrol A; Tegosept E

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

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