Mrv1652303202019022D          

  6  5  0  0  0  0            999 V2000
  -10.0179    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034    4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5889    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8744    4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1600    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034    5.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003190

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

> <INCHI_KEY>
XEKOWRVHYACXOJ-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.282047002265692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl acetate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.2793562963333335

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993208384115184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.1614

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4230

> <NAME>
Ethyl acetate

> <CAS>
141-78-6

> <SYNONYMS>
1-Acetoxyethane; Acetic acid ethyl ester; Acetic acid, ethyl ester; Acetic ester; Acetic ether; Acetic-acid-ethylester; Acetidin; Acetoxyethane; Dibutylamine; Ethyl acetic acid; Ethyl acetic ester; Ethyl ester of acetic acid; Ethyl ethanoate

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Human Neurotoxin

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