Mrv1909 02142001522D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7145    0.0000 C   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
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02811

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]P(=O)(OCC)OCC

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

> <INCHI_KEY>
MJUJXFBTEFXVKU-UHFFFAOYSA-N

> <FORMULA>
C4H11O3P

> <MOLECULAR_WEIGHT>
138.1021

> <EXACT_MASS>
138.04458073

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.103227789733547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl phosphonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6910000000000002

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.75606619005717

> <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>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02811

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethyl phosphonate

> <SYNONYMS>
Diethyl acid phosphite; Diethyl hydrogen phosphite; Diethyl phosphite; Hydrogen diethyl phosphite; O,O-Diethyl phosphonate; Phosphonic acid diethyl ester; Phosphorous acid, diethyl ester

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