Mrv1718009031812362D          

 11 11  0  0  0  0            999 V2000
   -0.3573   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14667

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <INCHI_KEY>
CTYRPMDGLDAWRQ-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.174

> <EXACT_MASS>
173.99867937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0326808114296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
1.194367148

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.225815209389176

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
38.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylsulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14667

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyl hydrogen sulfate

> <SYNONYMS>
Phenol sulfate; Phenylsulfate

$$$$