Mrv0541 09171416092D          

 14 13  0  0  0  0            999 V2000
    3.1894   -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
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.1269    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
    4.0144   -1.0164    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
   -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
    1.9519   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.1269    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
    1.5394    0.4125    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
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003906

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCOP(=O)(OCCCl)OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <INCHI_KEY>
HQUQLFOMPYWACS-UHFFFAOYSA-N

> <FORMULA>
C6H12Cl3O4P

> <MOLECULAR_WEIGHT>
285.49

> <EXACT_MASS>
283.953878505

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.927419742707617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-chloroethyl) phosphate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.1072478773333323

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.063303096274995

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
56.1287

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-chloroethyl)phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4950

> <NAME>
Tris(2-chloroethyl)phosphate

> <CAS>
115-96-8

> <SYNONYMS>
Ethanol, 2-chloro-, phosphate (3:1); Phosphoric acid, tris(2-chloroethyl)ester; TCEP; Tri(2-chloroethyl) phosphate; Tris(2-chloroethyl) orthophosphate; Tris(2-chloroethyl) phosphate; tris(2-chloroethyl) phosphate; Tris(2-chloroethyl) phosphate (TCEP); Tris(2-chloroethyl)phosphic acid; Tris(beta-chloroethyl) phosphate; Tris(chloroethyl)phosphate

> <TYPES>
Organic Compound; Organochloride; Plasticizer; Ester; Industrial/Workplace Toxin; Synthetic Compound

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