Mrv1652307282022162D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    1.4289    0.0000    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
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.0000    3.3000    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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1003

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
ISRUGXGCCGIOQO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.2417

> <EXACT_MASS>
209.105193351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.139098947203763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(propan-2-yloxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.086349036

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764100605359548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932407971915785

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
56.394400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhoden

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1003

> <NAME>
Propoxur

> <CAS>
114-26-1

> <SYNONYMS>
2-(1-Methylethoxy)phenol methylcarbamate; 2-(1-Methylethoxy)phenyl methyl carbamate; 2-(1-methylethoxy)phenyl methylcarbamate; 2-(1-Methylethoxy)phenyl N-methylcarbamate; 2-(propan-2-yloxy)phenyl methylcarbamate; 2-Isopropoxyphenyl methylcarbamate; 2-Isopropoxyphenyl N-methylcarbamate; 2-Isopropoxyphenyl-N-methylcarbamat; 2-Isopropoxyphenyl-N-methylcarbamate; 2-[(1-methylethyl)oxy]phenyl methylcarbamate; Aprocarb; Arporcarb; Bayer B 5122; Baygon; Bifex; Blattanex; Blattanex 20; Blattosep; Bolfo; Boruho; Boruho 50; Boygon; Brifur; Brygou; Carbamic acid, methyl-, 2-(1-methylethoxy)phenyl ester; Carbamic acid, methyl-, O-isopropoxyphenyl ester; Caswell No. 508; Chemagro 9010; Dalf dust; Fumite propoxur; Invisi-gard; IPMC; Isocarb; Isopropoxyphenyl methylcarbamate; Mrowkozol; N-2-(1-Methylethoxy)phenyl methyl-carbamate; N-Methyl-2-isopropoxyphenylcarbamate; O isopropoxyphenylmethylcarbamate; O-(2-Isopropoxyphenyl) N-methylcarbamate; O-isopropoxyphenyl methylcarbamate; O-isopropoxyphenyl n-methylcarbamate; O-isopropoxyphenylmethylcarbamate; PHC (carbamate); Phenol, o-isopropoxy-, methylcarbamate; Pillargon; Propogon; Propoksuru; Propotox; Propotox m; Propoxure; Propoxylor; Propyon; Rhoden; Sendran; Suncide; Tendex; Tugen; Tugon fliegenkugel; Undeen; Unden (pesticide); Unden 50PM; Undene

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Pollutant; Household Toxin; Synthetic Compound

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