Mrv0541 02231216282D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02811

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=MJUJXFBTEFXVKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.103227789733541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
138.04458073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11O3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl phosphonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6910000000000002

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
138.1021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.756066190057169

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
31.033900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylphosphono group

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethylphosphono Group

$$$$