Mrv1652305261923502D          

 14 13  0  0  0  0            999 V2000
    2.3221    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3888

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)\C=C(/C)OP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <INCHI_KEY>
KRTSDMXIXPKRQR-AATRIKPKSA-N

> <FORMULA>
C7H14NO5P

> <MOLECULAR_WEIGHT>
223.1635

> <EXACT_MASS>
223.060959075

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.257704819164605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.46633605000000006

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726248169296571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7483888146223093

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
51.64460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotophos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3888

> <NAME>
(E)-Monocrotophos

> <CAS>
6923-22-4

> <SYNONYMS>
(e)-Monocrotophos; 3-(Dimethoxyphosphinyloxy)N-methyl-cis-crotonamide; 3-Dimethoxyphosphinoyloxy-N-methylisocrotonamide; 3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate; 3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate ester; 3-Hydroxy-N-methyl-dimethylphosphate(E)-Crotonamide; 3-Hydroxy-N-methyl-dimethylphosphatecis-Crotonamide; Aimocron; Apadrin; Azadrin; Azodrin; Azodrin 202R; Azodrin insecticide; Azodrin-71; Biloborn; Bilobran; cis-1-Methyl-2-methyl carbamoyl vinyl phosphate; Corophos; Crisodin; Crisodrin; Croton 36; Crotos; Des-N-methyl dicrotophos; Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate; Dimethyl (E)-3-hydroxy-N-methylcrotonamide; Dimethyl 1-methyl-2-(methylcarbamoyl)vinyl phosphate, cis; Dimethyl phosphate of 3-hydroxy-N-methyl-cis-crotonamide; E-Monocrotophos; Glore phos 36; Hazodrin; Monocil; Monocil 40; Monocron; Monocrotophos; Monocrotophos 40 EC; Monodrin; Monokrotofosz; Monostar; N-Desmethyl bidrin; Nuvacron; Nuvacron 20; Nuvacron-20; O,O-Dimethyl cis-1-methyl-2-methylcarbamoylvinylphosphate; O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat; O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato; Pandar; Parryfos; Pillardrin; Plantdrin; Shell sd 9129; Susvin; Ulvair

> <TYPES>
Organic Compound; Pesticide; Amine; Organophosphate; Amide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$