Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4935

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
MTZQAGJQAFMTAQ-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.217343691823746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl benzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.3335307346666667

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890122491013475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.831900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl benzoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4935

> <NAME>
Ethyl benzoate

> <CAS>
93-89-0

> <SYNONYMS>
2,4-Dihydroxy-6-methylbenzoate; 2,4-Dihydroxy-6-methylbenzoic acid; 2-Methoxy-1-phenyl-ethanone; 4,6-Dihydroxy-O-toluic acid; Benzoic acid, C12-13-alkyl esters; Benzoic acid, C14-15-alkyl esters; Benzoic acid, C9-11-alkyl esters; Benzoic acid, ethyl ester; Benzoic acid,ethyl ester; Benzoic ether; Benzoyl ethyl ether; Ethyl benzenecarboxylate; Ethyl benzoic acid; Ethylester kyseliny benzoove; FEMA 2422; O-Orsellinic acid; Orsellinate

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

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