Mrv1572004191602522D          

 20 19  0  0  0  0            999 V2000
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    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
   -0.1105    0.4125    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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 Cl  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
    2.2539    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  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010063

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

> <INCHI_KEY>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

> <FORMULA>
C9H15Cl6O4P

> <MOLECULAR_WEIGHT>
430.89

> <EXACT_MASS>
427.8839122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
34.704551322827754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(1,3-dichloropropan-2-yl) phosphate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.280018619333332

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.090627703408167

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.16919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(1,3-dichloropropan-2-yl) phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(1,3-Dichloroisopropyl) phosphate

> <CAS>
13674-87-8

> <SYNONYMS>
2-Propanol, 1,3-dichloro-, phosphate (3:1); TDCPP; tris(1,3-dichloropropan-2-yl) phosphate; tris[2-chloro-1-(chloromethyl)ethyl] phosphate

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