Mrv0541 02241203502D          

  9  8  0  0  0  0            999 V2000
    5.7932   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -6.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3969

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

> <INCHI_KEY>
UCQFCFPECQILOL-UHFFFAOYSA-N

> <FORMULA>
C4H11O4P

> <MOLECULAR_WEIGHT>
154.1015

> <EXACT_MASS>
154.039495352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.861474250830529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethoxyphosphinic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.449433532

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9461590156856676

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
33.1137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3969

> <NAME>
Diethylphosphate

> <CAS>
598-02-7

> <SYNONYMS>
DEP; Di-Ethyl phosphate; Diethyl acid phosphate; Diethyl hydrogen phosphate; Diethyl phosphate; Diethyl phosphoric acid; Diethylphosphic acid; Diethylphosphoric acid; DPF; Ethyl phosphate; O,O-Diethyl hydrogen phosphate; O,O-Diethyl phosphate; O,O-Diethylphosphoric acid; Phosphoric acid diethyl ester

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$