Mrv1652305271900222D          

 14 14  0  0  0  0            999 V2000
   14.1617   -9.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328   -9.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3038  -10.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1617  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328  -11.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1617  -11.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473  -11.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1617   -8.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8763   -7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022852

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

> <INCHI_KEY>
YWWHKOHZGJFMIE-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.955813546774166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.991113642666666

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0847783243356672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.955892706225593

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
50.088100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethoxycarbonyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022852

> <GENERIC_NAME>
Monoethyl phthalate

$$$$