Mrv1652306031607422D          

 17 16  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014992

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(Cl)COP(=O)(OCC(C)Cl)OC(C)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H18Cl3O4P/c1-7(11)5-14-17(13,15-6-8(2)12)16-9(3)4-10/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
WDLBXPUJJVVRGX-UHFFFAOYSA-N

> <FORMULA>
C9H18Cl3O4P

> <MOLECULAR_WEIGHT>
327.56

> <EXACT_MASS>
326.0008292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.41251734470484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloropropan-2-yl bis(2-chloropropyl) phosphate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.356972951333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.070752948676864

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
69.38510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloropropan-2-yl bis(2-chloropropyl) phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphoric acid, 2-chloro-1-methylethyl bis(2-chloropropyl) ester

> <CAS>
76649-15-5

> <SYNONYMS>
Bis(2-chloropropyl) 2-chloro-1-methylethyl phosphate

$$$$