Mrv1718007021810492D          

 17 18  0  0  0  0            999 V2000
    0.7147   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14176

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

> <INCHI_KEY>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.247

> <EXACT_MASS>
228.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.126377795902687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3976305756666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49573332894396

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06466127043316

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.67680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylparaben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14176

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Benzylparaben

> <SYNONYMS>
Benzyl 4-hydroxybenzoate; Benzyl p-hydroxybenzoate; Benzyl parahydroxybenzoate; p-Hydroxybenzoic acid benzyl ester; Phenylmethyl 4-hydroxybenzoate

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <SALTS>
Benzylparaben sodium

$$$$