Mrv1909 02212016402D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.7004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03347

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

> <INCHI_KEY>
DQWPFSLDHJDLRL-UHFFFAOYSA-N

> <FORMULA>
C6H15O4P

> <MOLECULAR_WEIGHT>
182.1547

> <EXACT_MASS>
182.07079548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.863094576312783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triethyl phosphate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.184202209333333

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.055473292731822

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
42.3446

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03347

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triethyl phosphate

> <SYNONYMS>
Ethyl phosphate; o-Phosphoric acid triethyl ester; TEP; Triethoxyphosphine oxide; Triethylphosphate; Tris(ethyl) phosphate

$$$$