Mrv0541 06151311092D          

 19 18  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.7934    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4519

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
WSORODGWGUUOBO-UHFFFAOYSA-N

> <FORMULA>
C10H19O7PS

> <MOLECULAR_WEIGHT>
314.292

> <EXACT_MASS>
314.058910164

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.584306893079933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9674136213333335

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.804404734138704

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000002

> <JCHEM_REFRACTIVITY>
70.19140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malaoxon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4519

> <NAME>
Malaoxon

> <CAS>
1634-78-2

> <SYNONYMS>
2-[(Dimethoxyphosphinyl)thio]butanedioic acid; Carbethoxy malaoxon; Diethyl 2-[(dimethoxyphosphoryl)sulfanyl]succinate; Diethyl 2-[(dimethoxyphosphoryl)thio]succinate; Diethyl((dimethoxyphosphinyl)thio)butanedioate; liromat; Malaoxone; O,O-Dimethyl S-(1,2-dicarbethoxy)ethyl phosphorothioate; O,O-dimethyl S-1,2-bis(ethoxycarbonyl)ethyl phosphorothioate; O,O-dimethyl-S-(1,2-dicarbethoxy)ethyl phosphorothioate

> <TYPES>
Organic Compound; Ether; Ester; Metabolite; Animal Toxin; Natural Compound

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