Mrv1652305271900112D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3216

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3

> <INCHI_KEY>
JIGUQPWFLRLWPJ-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496640224298261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl prop-2-enoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2689826366666663

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.779735120466316

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl acrylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3216

> <NAME>
Ethyl acrylate

> <CAS>
140-88-5

> <SYNONYMS>
2-Propenoic acid ethyl ester; 2-Propenoic acid, ethyl ester; 2-Propenoic acid, ethyl ester, homopolymer; Acrylic acid ethyl ester; Acrylic acid, ethyl ester; Acrylic acid, ethyl ester (inhibited); Aethylacrylat; Akrylanem etylu; Carboset 511; CH2=CHCOOC2H5; Ethoxycarbonylethylene; Ethyl 2-propenoate; Ethyl 2-propenoate, homopolymer; Ethyl acrylate (inhibited); Ethyl acrylate homopolymer; Ethyl acrylate polymer; Ethyl acrylate, inhibited; Ethyl acrylic acid; Ethyl ester of 2-propenoic acid; Ethyl propenoate; Ethyl propenoate, inhibited; Ethylacrylaat; Ethylakrylat; Ethylester kyseliny akrylove; Etil acrilato; Etilacrilatului; Etilacrilatului(roumanian); FEMA 2418; Poly(acrylic acid, ethyl ester); Poly(ethyl acrylate); Polyethylacrylate; Propenoic acid,ethyl ester (ethylacrylate)

> <TYPES>
Organic Compound; Ether; Ester; Pollutant; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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