Mrv1909 02202021152D          

 11 11  0  0  0  0            999 V2000
    1.0716   -0.2204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
 10  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03298

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <INCHI_KEY>
CMPQUABWPXYYSH-UHFFFAOYSA-N

> <FORMULA>
C6H7O4P

> <MOLECULAR_WEIGHT>
174.0911

> <EXACT_MASS>
174.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7823279438649502

> <JCHEM_AVERAGE_POLARIZABILITY>
14.192463011420504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenoxyphosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0158153486666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745428145637477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.788935246714089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03298

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylphosphate

> <SYNONYMS>
Monophenylphosphate; Phenolic phosphate; Phenyl phosphate; Phenylphosphoric acid; Phosphoric acid, monophenyl ester

$$$$