Mrv1652311141917252D          

 11 11  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3977

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <INCHI_KEY>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.146895116351764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6731574583333335

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50311531147631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0642205225851145

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3977

> <NAME>
Methylparaben

> <CAS>
99-76-3

> <SYNONYMS>
4-(Methoxycarbonyl)phenol; 4-Hydroxybenzoic acid methyl ester; Benzoic acid, 4-hydroxy-, methyl ester; Benzoic acid, p-hydroxy-, methyl ester; Methyl 4-hydroxybenzoate; Methyl ester of p-hydroxybenzoic acid; Methyl p-hydroxybenzoate; Methyl p-oxybenzoate; Methyl paraben; Methyl parahydroxybenzoate; Methyl parasept; Methyl-p-hydroxybenzoate; Nipagin M; P-Carbomethoxyphenol; P-Hydroxybenzoic acid methyl ester; P-Hydroxybenzoic acid, methyl ester; P-Hydroxybenzoic methyl ester; P-Methoxycarbonylphenol; Tegosept M

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

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