Mrv0541 05061306072D          

 19 20  0  0  0  0            999 V2000
    1.2079    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16  2  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008113

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3

> <INCHI_KEY>
AWZOLILCOUMRDG-UHFFFAOYSA-N

> <FORMULA>
C14H15O2PS2

> <MOLECULAR_WEIGHT>
310.371

> <EXACT_MASS>
310.025107616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38501432977987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl bis(phenylsulfanyl)phosphinate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.735612219333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5657563424762095

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.21379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edifenphos

> <JCHEM_VEBER_RULE>
1

> <NAME>
Edifenphos

> <CAS>
17109-49-8

> <SYNONYMS>
EDDP; ethyl bis(phenylsulfanyl)phosphinate; O-Ethyl S,S-diphenyl phosphorodithioate

> <TYPES>
Human Neurotoxin

$$$$