Mrv1572004221603382D          

 13 12  0  0  0  0            999 V2000
    1.7309    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.9816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010129

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCOP(OCCCl)OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2

> <INCHI_KEY>
LUVCTYHBTXSAMX-UHFFFAOYSA-N

> <FORMULA>
C6H12Cl3O3P

> <MOLECULAR_WEIGHT>
269.48

> <EXACT_MASS>
267.9589643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
24.022961452175792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-chloroethyl) phosphite

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.016699999999999

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6690441077408078

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
56.0066

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-chloroethyl) phosphite

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanol, 2-chloro-, phosphite (3:1)

> <CAS>
140-08-9

> <SYNONYMS>
Tris(2-chloroethyl) phosphite; tris(2-chloroethyl) phosphite

$$$$