Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4828

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.0483

> <EXACT_MASS>
126.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.816390041685665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586594

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4828

> <NAME>
Ethylphosphate

> <CAS>
78-40-0

> <SYNONYMS>
Ethyl phosphate; Ethylphosphic acid; Mono-Ethyl phosphate; O-Ethyl dihydrogen phosphate; O-Phosphoric acid triethyl ester; Phosphoric acid monoethyl ester

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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