Mrv1652306031606052D          

 29 28  0  0  0  0            999 V2000
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   -0.5526    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4586    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1711    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    1.2079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.2211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -0.2211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1086    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6961    1.2079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012134

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCOP(=O)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2

> <INCHI_KEY>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

> <FORMULA>
C13H24Cl6O8P2

> <MOLECULAR_WEIGHT>
582.97

> <EXACT_MASS>
579.9077579

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83525342145883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[bis(2-chloroethoxy)phosphoryl]oxy}-2-({[bis(2-chloroethoxy)phosphoryl]oxy}methyl)-3-chloro-2-(chloromethyl)propane

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.8932674033333328

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.761436895401685

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
114.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[bis(2-chloroethoxy)phosphoryl]oxy}-2-({[bis(2-chloroethoxy)phosphoryl]oxy}methyl)-3-chloro-2-(chloromethyl)propane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphoric acid, 2,2-bis(chloromethyl)-1,3-propanediyl tetrakis(2-chloroethyl) ester

> <CAS>
38051-10-4

> <SYNONYMS>
2,2-bis(chloromethyl)trimethylene bis(bis(2-chloroethyl)phosphate); Phosphoric acid, 2,2-bis(chloromethyl)-1,3-propanediyl tetrakis(2-chloroethyl)

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