Mrv0541 09261217562D          
 
 19 20  0  0  0  0            999 V2000
    8.9926   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071   -9.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216   -9.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071   -8.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2062   -9.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2062   -8.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2782   -9.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -9.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -9.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -8.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -10.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603  -10.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336  -10.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989   -9.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9114   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7363   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4502

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

> <INCHI_KEY>
IRCMYGHHKLLGHV-UHFFFAOYSA-N

> <FORMULA>
C13H18O5S

> <MOLECULAR_WEIGHT>
286.344

> <EXACT_MASS>
286.087494376

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.536000156108674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.3364470360000005

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239770634308354

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
69.96360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethofumesate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4502

> <NAME>
Ethofumesate

> <CAS>
26225-79-6

> <SYNONYMS>
(RS)-2-ethoxy-2,3-dihydro-3,3-dimethylbenzofuran-5-yl methanesulfonate, 2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate; Ethofumesic acid; methanesulfonic acid (2-ethoxy-3,3-dimethyl-2H-benzofuran-5-yl) ester

> <TYPES>
Organic Compound; Pesticide; Herbicide; Synthetic Compound

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