Mrv0541 04251301012D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 Cl  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 C   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  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3833

> <DATABASE_NAME>
t3db

> <SMILES>
OP(O)(=O)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
UDPGUMQDCGORJQ-UHFFFAOYSA-N

> <FORMULA>
C2H6ClO3P

> <MOLECULAR_WEIGHT>
144.494

> <EXACT_MASS>
143.974308277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.883029412002305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloroethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5656698623333334

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.276208472360484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7906717105321457

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
26.6451

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethephon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3833

> <NAME>
Ethephon

> <CAS>
16672-87-0

> <SYNONYMS>
2-Cepa; 2-Chloraethyl-phosphonsaeure; 2-Chloroethanephosphonic acid; Acide chloro-2-ethyl-phosphonique; Chloroethylphosphonic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

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