Mrv0541 12161323002D          

 17 18  0  0  0  0            999 V2000
    3.8167   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.0583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -2.4042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
  7 11  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3939

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(Cl)=CC=C1OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <INCHI_KEY>
XEFQLINVKFYRCS-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl3O2

> <MOLECULAR_WEIGHT>
289.542

> <EXACT_MASS>
287.951162589

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.924013696911807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.982101706333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.680637141111775

> <JCHEM_PKA_STRONGEST_BASIC>
-6.674592364029308

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
68.6941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclosan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3939

> <NAME>
Triclosan

> <CAS>
3380-34-5

> <SYNONYMS>
2,4,4'-Trichloro-2'-hydroxydiphenyl ether; 5-chloro-2-(2, 4-dichlorophenoxy)phenol; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol; DERMAPROT; Irgasan DP 30; Stri-Dex cleansing bar; Triclosanum

> <TYPES>
Organic Compound; Organochloride; Ether; Drug; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

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