Mrv1652309272007402D          

  7  7  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000165

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <FORMULA>
C6H6O

> <MOLECULAR_WEIGHT>
94.1112

> <EXACT_MASS>
94.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6696804943333332

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992348

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.038899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0182

> <NAME>
Phenol

> <CAS>
108-95-2

> <SYNONYMS>
Alkene substituted bis phenol (generic); Alkyl substituted bis-phenol (PROVISIONAL); Alkyl substituted phenol (generic); Amino alcohol substituted phenol (generic); Anbesol; Benzenol; Benzophenol; Campho-phenique cold sore gel; Campho-phenique gel; Campho-phenique liquid; Carbolic acid; Carbolic acid liquid; Carbolic oil; Carbolsaeure; Carbolsaure; Carbonic dichloride, polymer with 4,4'-(1-methylethylidene)bis[2,6-dibromophenol] and phenol; Cepastat lozenges; Copolymer of phenol and aromatic hydrocarbon (generic); Disubstituted phenol (generic); Fenol; Fenolo; Fenosmolin; Fenosmoline; Formaldehyde, polymers with C18-24-alkenylated phenol, phenol and tetraethylenepentamine; Hydroxy-benzene; Hydroxybenzene; IPH; IZAL; Karbolsaeure; Liquid phenol; Liquified phenol; Monohydroxy benzene; Monohydroxybenzene; Monophenol; N-Arylamino-phenol-formaldehyde condensate (generic); Oxybenzene; Paoscle; Phenic; Phenic acid; Phenic alcohol; Phenol alcohol; Phenol liquid; Phenol, C20-30-alkyl derivs., reaction products with carbon dioxide, phenol (tetrapropenyl) derivs. and sulfur, calcium salts; Phenol-biphenyl polymer condensate (generic); PHENOL-FORMALDEHYDE, CROSS-LINKED, TETRAETHYLENEPENTAMINE ACTIVATED; PHENOL-FORMALDEHYDE, SULFITE-MODIFIED, CROSS-LINKED; Phenolated water; Phenole; Phenosmolin; Phenyl alcohol; Phenyl hydroxide; Phenylic acid; Phenylic alcohol; PHOH; Substituted phenylazo phenylazo phenol (generic); Synthetic phenol; Tea polyphenol; Trisubstituted phenol; Urea, N,N'-(methyl-1,3-phenylene)bis[N',N'-bis[3-polyalkyleneamino]-, compd. with formaldehyde polymer with phenol (generic)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Disinfectant; Antiseptic Agent; Pollutant; Drug; Anti-Infective Agent, Local; Food Toxin; Metabolite; Antipsoriatic Agent; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Sclerosing Solution; Human Neurotoxin

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