Mrv1652307282022162D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3981

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1

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

> <INCHI_KEY>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74849701884903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-2-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-2.70

> <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>
20.23

> <JCHEM_REFRACTIVITY>
53.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-phenylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3981

> <NAME>
2-Biphenylol

> <CAS>
90-43-7

> <SYNONYMS>
(1,1'-Biphenyl)-2-ol; (1,1-Biphenyl)-2-ol; 1,1'-Biphenyl-2-ol; 1-Hydroxy-2-phenylbenzene; 2-Fenylfenol; 2-Hydroxy biphenyl; 2-Hydroxy-1,1'-biphenyl; 2-Hydroxybiphenyl; 2-Hydroxydiphenyl; 2-Phenylphenol, BSI, ISO; Biphenylol; Dowicide 1; E231; FEMA 3959; HBP; Hydroxdiphenyl; Hydroxy-2-phenylbenzene; Hydroxybiphenyl; Manusept; Nectryl; Nipacide OPP; O-Biphenylol; O-Diphenylol; O-Hydroxybiphenyl; O-Hydroxydiphenyl; O-Phenyl phenol; O-Phenylphenate; O-Phenylphenol; O-Xenol; O-Xonal; OPP?; Ortho-phenylphenate; Ortho-phenylphenol; Orthohydroxydipbenyl; Orthohydroxydiphenyl; Orthophenylphenol; Orthoxenol; Phenylphenol; Rotoline; Stellisept; Torsite

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Natural Compound; Food Additive

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