Mrv0541 05061306082D          

 20 21  0  0  0  0            999 V2000
    1.5395    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    8.4118    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    6.9829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.9829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.5539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.5539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004517

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(=S)(OC1=C(Cl)C=C(Br)C(Cl)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

> <INCHI_KEY>
CVRALZAYCYJELZ-UHFFFAOYSA-N

> <FORMULA>
C13H10BrCl2O2PS

> <MOLECULAR_WEIGHT>
412.066

> <EXACT_MASS>
409.869954827

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.211515514556716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-4-bromo-2,5-dichlorophenyl O-methyl phenylphosphonothioate

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.177899999999999

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
91.21190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-4-bromo-2,5-dichlorophenyl O-methyl phenylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Leptophos

> <CAS>
21609-90-5

> <SYNONYMS>
(±)-Leptophos

$$$$