Mrv1652307282022212D          

 14 13  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  1  0  0  0  0
  5  2  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3884

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C=C(C)OP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

> <INCHI_KEY>
GEPDYQSQVLXLEU-UHFFFAOYSA-N

> <FORMULA>
C7H13O6P

> <MOLECULAR_WEIGHT>
224.1483

> <EXACT_MASS>
224.04497466

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.765687308182567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.49615788733333316

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.893758521803863

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
49.69480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3884

> <NAME>
Mevinphos

> <CAS>
7786-34-7

> <SYNONYMS>
(cis-2-Methoxycarbonyl-1-methylvinyl) dimethyl phosphate; 1-Methoxycarbonyl-1-propen-2-yl-Dimethyl Phosphate; 2-Carbomethoxy-1-methylvinyl dimethyl phosphate; 2-Carbomethoxy-1-propen-2-yl dimethyl phosphate; 2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate; 3-((Dimethoxyphosphinyl)oxy)-2-butenoic acid methyl ester; 3-Hydroxycrotonic acid methyl ester dimethyl phosphate; Apavinphos; cis-Mevinphos; cis-Phosdrin; Dimethyl (1-methoxycarboxypropen-2-yl)phosphate; Dimethyl (2-methoxycarbonyl-1-methylvinyl) phosphate; Dimethyl 2-methoxycarbonyl-1-methylvinyl phosphate; Dimethyl methoxycarbonylpropenyl phosphate; Duraphos; Fosdrin; Gesfid; Gestid; Meniphos; Menite; Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate; Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate; Methyl 3-(dimethoxyphosphinoyloxy)but-2-enoate; Methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate; Mevinfos; Mevinox; Mevinphos; O, O-Dimethyl-O-(2-carbomethoxy-1-methylvinyl) phosphate; O, O-Dimethyl-O-2-carbomethoxy-1-methylvinyl phosphate; O,O-Dimethyl 1-carbomethoxy-1-propen-2-yl phosphate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

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