Mrv0541 02241221092D          

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
CHEM003681

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1

> <INCHI_KEY>
KSQXVLVXUFHGJQ-UHFFFAOYSA-M

> <FORMULA>
C12H9NaO

> <MOLECULAR_WEIGHT>
192.189

> <EXACT_MASS>
192.055109585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.423316076477946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-phenylbenzen-1-olate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
63.72540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium o-phenylphenate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4723

> <NAME>
Dowicide A

> <CAS>
132-27-4

> <SYNONYMS>
(1,1'-Biphenyl)-2-ol, sodium salt; (1,1'-Biphenyl)-2-ol, sodium salt (1:1); (1,1'-Biphenyl)-2-ol, sodium salt, tetrahydrate; (2-biphenylyloxy)-Sodium; (2-biphenylyloxy)sodium; 2-Bi phenylol, Sodium Salt; 2-Biphenylol sodium salt; 2-Biphenylol, sodium salt; 2-Biphenylol, sodium salt, tetrahydrate; 2-Hydroxybiphenyl sodium salt; 2-Hydroxybiphenyl sodium salt tetrahydrate; 2-Hydroxydiphenyl sodium; 2-Hydroxydiphenyl sodium salt; 2-Hydroxydiphenyl, sodium salt; 2-Phenylphenol sodium; 2-Phenylphenol sodium salt tetrahydrate; Bactrol; Biphenylol, sodium salt; C12H9O.Na; D.c.S; D.c.S.; Dorvicide a; Dowicide a; Dowicide a & a flakes; Dowicide a flakes; Dowizid; Dowizid a; E232; Hydroxydip henyl, sodium salt; Hydroxydiphenyl, sodium salt; Mil-du-rid; Mystox wfa; Natriphene; O-Phenyl phenol sodium salt; O-Phenylphenate sodium; O-Phenylphenate, sodium; O-Phenylphenol sodium; O-Phenylphenol sodium salt; O-Phenylphenol, na salt; O-Phenylphenol, sodium; O-Phenylphenol, sodium deriv; O-Phenylphenol, sodium salt; Opp-na; Opp-sodium; Orphenol; Phenol, O-phenyl-, sodium deriv; Phenol, O-phenyl-, sodium deriv.; Phenylphenol, sodium salt; Preventol on & on extra; Preventol on extra; Preventol-on; Preventolon; Sodium (1,1'-biphenyl)-2-olate; Sodium 2-biphenylate; Sodium 2-biphenylate tetrahydrate; Sodium 2-biphenylolate; Sodium 2-hydroxydiphenyl; Sodium 2-phenylphenate; Sodium 2-phenylphenoxide; Sodium <i>ortho</i>-phenylphenate; Sodium biphenyl-2-olate; Sodium O-phenylphenate; Sodium O-phenylphenate tetrahydrate; Sodium O-phenylphenol; Sodium O-phenylphenolate; Sodium o-phenylphenoxide; Sodium O-phenylphenoxide; Sodium O-phenylphenyolate; Sodium orthophenylphenoxide; Sodium-O-phenylphenate; Sodium-O-phenylphenol; SOPP; Stopmold b; [1,1'-Biphenyl]-2-ol, sodium salt; [1,1'-Biphenyl]-2-ol, sodium salt (1:1)

> <TYPES>
Organic Compound; Pesticide; Disinfectant; Food Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Fungicide; Food Additive

$$$$