Mrv0541 02241205002D          

 16 17  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0926

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

> <INCHI_KEY>
XEGGRYVFLWGFHI-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.588922021143787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.5714663993333324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763549012656238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808915881652912

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
56.394800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendiocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0926

> <NAME>
Bendiocarb

> <CAS>
22781-23-3

> <SYNONYMS>
1,3-Benzodioxol-4-ol, 2,2-dimethyl-, methylcarbamate; 2,2-Dimethyl-1,3-benzdioxol-4-yl N-methylcarbamate; 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; 2,2-Dimethyl-1,3-benzodioxol-4-yl methylcarbamate; 2,2-dimethyl-1,3-benzodioxole-N-methylcarbamate; 2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole; 2,2-Dimethylbenzo-1,3-dioxol-4-yl methylcarbamate; 2,3-Isopropylidene-dioxyphenyl methylcarbamate; 2,3-Isopropylidenedioxyphenyl methylcarbamate; Bencarbate; Bendiocarbamate; Bendiocarbe; Dycarb; Ficam; Ficam 80 W; FICAM 80W; Ficam b; Ficam d; Ficam plus; Ficam ulv; Ficam ulv' ul; Ficam w; Ficam z; Fisons NC 6897; FUAM; Garvox; Methylcarbamic acid 2,3-(isopropylidenedioxy)phenyl ester; Multamat; Multimet; Niomil; RCRA waste no. U278; Rotate; Sedox; Seedox; Seedox 80W; Seedox SC; Seedoxin; Tatoo; Tattoo; Turcam

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Insecticide; Carbamate; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

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