Mrv1572004251606362D          

 17 16  0  0  0  0            999 V2000
    0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    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
   -0.6039    0.0000    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
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    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
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    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
    0.8250    0.0000    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
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  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>
CHEM009741

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(CBr)COP(=O)(OCCCl)OCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C9H18Br2ClO4P/c1-9(2,7-11)8-16-17(13,14-5-3-10)15-6-4-12/h3-8H2,1-2H3

> <INCHI_KEY>
GZSKSYDWLZIPOX-UHFFFAOYSA-N

> <FORMULA>
C9H18Br2ClO4P

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
413.8998

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.788343663906293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,2-dimethylpropyl 2-bromoethyl 2-chloroethyl phosphate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.509873283999999

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.061562135989197

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
75.72039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-2,2-dimethylpropyl 2-bromoethyl 2-chloroethyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphoric acid, mixed 3-bromo-2,2-dimethylpropyl and 2-bromoethyl and 2-chloroethyl esters

> <CAS>
125997-20-8

> <SYNONYMS>
2-bromo-1,1-dimethylethyl 2-bromoethyl 2-chloroethyl phosphate

$$$$